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CAS 25103-58-6 tert-Dodecyl Mercaptan (mixture of isomers) molecular structure lightbox
CAS RN: 25103-58-6

tert-Dodecyl Mercaptan (mixture of isomers)

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2 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250920 100ml / 500ml / 2.5L / 10L Confirm by inquiry Shanghai, Shandong, Guangdong, Hebei Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250709 25ml / 100ml / 500ml / 2.5L Confirm by inquiry Shanghai, Shandong, Hebei, Guangdong, Chongqing Inquiry
  • Product code: ICTD0971
  • Purity/Analytical Methods: >98.0%(T)
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25103-58-6 / dodecane-1-thiol

Standard CAS: 25103-58-6 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
25103-58-6
Multi CAS
No
Molecular Formula
C12H26S
Molecular Weight
202.400000
Exact Mass
202.175522
SMILES
CCCCCCCCCCCCS
InChI
InChI=1S/C12H26S/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3
InChIKey
WNAHIZMDSQCWRP-UHFFFAOYSA-N

Physical Properties

Melting Point
19 °F (NTP, 1992) -7 °C -7 - -9 °C 19 °F 15 °F
Boiling Point
511 to 541 °F at 760 mmHg (NTP, 1992) 260-268 mm Hg at 760 mm Hg BP: 142-145 °C @ 15 MM HG 266-285 °C 441-478 °F
Density
0.85 at 59 °F (USCG, 1999) - Less dense than water; will float 0.8435 at 20 °C/20 °C Relative density (water = 1): 0.85 0.842-0.852 (20°) 0.85
Physical Description
Lauryl mercaptan is an oily colorless liquid with a mild skunk odor. Freezing point 19 °F. (USCG, 1999) Liquid Colorless, water-white, or pale-yellow, oily liquid with a mild, skunk-like odor; Note: A solid below 15 degrees F; [NIOSH] COLOURLESS-TO-PALE YELLOW LIQUID WITH CHARACTERISTIC ODOUR. Clear colourless to yellow liquid; Mild skunk-like odour
Appearance
Colorless, water-white, or pale-yellow, oily liquid [Note: A solid below 15 degrees F].
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
1
Rotatable bonds
10
H-bond acceptors
1
H-bond donors
1
Molar refractivity
65.7
TPSA
1.0000

LogP / Solubility

WLOGP
4.84
MLOGP
4.26
XLogP3
6.1
Consensus LogP
5.07
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.19
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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