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CAS 1072-32-8 DODECYL ISOTHIOCYANATE molecular structure lightbox
CAS RN: 1072-32-8

DODECYL ISOTHIOCYANATE

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Batchno.20260325 1g In stock Inquiry
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  • Product code: starshine_CAS1072-32-8
  • Purity/Analytical Methods: >99.0%
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1072-32-8 / 1-isothiocyanatododecane

Dodecyl isothiocyanate | 1-Dodecyl isothiocyanate | Dodecane, 1-isothiocyanato-

Standard CAS: 1072-32-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1072-32-8
Multi CAS
No
Molecular Formula
C13H25NS
Molecular Weight
227.410000
Exact Mass
227.170771
SMILES
CCCCCCCCCCCCN=C=S
InChI
InChI=1S/C13H25NS/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15/h2-12H2,1H3
InChIKey
LPVQVNLMFKGGCH-UHFFFAOYSA-N
Synonyms
Dodecyl isothiocyanate 1-Dodecyl isothiocyanate Dodecane, 1-isothiocyanato- N-Dodecyl Isothiocyanate CCRIS 7537

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.92
Rotatable bonds
11
H-bond acceptors
2
Molar refractivity
71.74
TPSA
12.36

LogP / Solubility

WLOGP
5.01
MLOGP
4.41
XLogP3
7.2
Consensus LogP
5.54
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.62
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)
-0.55

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (83.3%): Harmful in contact with skin [Warning Acute toxicity, dermal] H314 (66.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501

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