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CAS 13292-87-0 Dimethyl Sulfide Borane molecular structure lightbox
CAS RN: 13292-87-0

Dimethyl Sulfide Borane

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  • Product code: ICTD1843
  • Purity/Analytical Methods: >90.0%(T)
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13292-87-0 / Dimethyl Sulfide Borane

Standard CAS: 13292-87-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13292-87-0
Multi CAS
No
Molecular Formula
C2H6BS
Molecular Weight
72.950000
Exact Mass
73.028327
SMILES
[B].CSC
InChI
InChI=1S/C2H6S.B/c1-3-2;/h1-2H3;
InChIKey
MCQRPQCQMGVWIQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
4
Fraction Csp3
1
H-bond acceptors
1
Molar refractivity
25.19
TPSA
25.3000

LogP / Solubility

WLOGP
0.6
MLOGP
0.51
XLogP3
0.6
Consensus LogP
0.57
Log S (ESOL)
-0.67
Class (ESOL)
Very soluble
Log S (Ali)
-0.59
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.63
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.74

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

Safety & Transport

Pictogram(s)
Flammable Corrosive Acute Toxic Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H225 (95.7%): Highly Flammable liquid and vapor [Danger Flammable liquids] H260 (95.7%): In contact with water releases flammable gases which may ignite spontaneously [Danger Substances and mixtures which in contact with water, emit flammable gases] H301+H311 (21%): Toxic if swallowed or in contact with skin [Danger Acute toxicity, oral; acute toxicity, dermal] H301 (87.6%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (28.5%): Toxic in contact with skin [Danger Acute toxicity, dermal]
Precautionary Statement Codes
P203, P210, P223, P231+P232, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P335+P334, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P318, P319, P321, P330, P332+P317, P361+P364, P362+P364, P370+P378, P402+P404, P403+P233, P403+P235, P405, and P501

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