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CAS 116129-34-1 11-BroMo-1-undecanethiol molecular structure lightbox
CAS RN: 116129-34-1

11-BroMo-1-undecanethiol

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  • Product code: starshine_CAS116129-34-1
  • Purity/Analytical Methods: >99.0%
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116129-34-1 / 11-bromoundecane-1-thiol

11-Bromo-1-undecanethiol | RefChem:437219 | 631-223-7

Standard CAS: 116129-34-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
116129-34-1
Multi CAS
No
Molecular Formula
C11H23BrS
Molecular Weight
267.270000
Exact Mass
266.070380
SMILES
C(CCCCCS)CCCCCBr
InChI
InChI=1S/C11H23BrS/c12-10-8-6-4-2-1-3-5-7-9-11-13/h13H,1-11H2
InChIKey
IKVISLWYYHGTTN-UHFFFAOYSA-N
Synonyms
11-Bromo-1-undecanethiol RefChem:437219 631-223-7 11-Bromoundecane-1-thiol 1-Undecanethiol, 11-bromo-

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
1
Rotatable bonds
10
H-bond acceptors
1
H-bond donors
1
Molar refractivity
69.2
TPSA
1.0000

LogP / Solubility

WLOGP
4.82
MLOGP
4.25
XLogP3
5.4
Consensus LogP
4.82
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.6
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)
-0.93

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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