CAS RN: 43012-19-7
4,4′-Bis(MercaptoMethyl)biphenyl
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS43012-19-7
- Purity/Analytical Methods: >99.0%
43012-19-7 / [4-[4-(sulfanylmethyl)phenyl]phenyl]methanethiol
Basic Information
CAS
43012-19-7
Multi CAS
No
Molecular Formula
C14H14S2
Molecular Weight
246.400000
Exact Mass
246.053693
InChI
InChI=1S/C14H14S2/c15-9-11-1-5-13(6-2-11)14-7-3-12(10-16)4-8-14/h1-8,15-16H,9-10H2
InChIKey
XFHIDPOTWOFDEM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
77.26
TPSA
2.0000
LogP / Solubility
WLOGP
4.21
MLOGP
3.71
XLogP3
4.5
Consensus LogP
4.14
Log S (ESOL)
-4.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.12
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.23
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
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