bis(4-methylphenyl)-(2-sulfanylphenyl)methanol

C21H20OS — CID 139640876

IUPACbis(4-methylphenyl)-(2-sulfanylphenyl)methanol
SMILESCc1ccc(C(O)(c2ccc(C)cc2)c2ccccc2S)cc1
InChIInChI=1S/C21H20OS/c1-15-7-11-17(12-8-15)21(22,18-13-9-16(2)10-14-18)19-5-3-4-6-20(19)23/h3-14,22-23H,1-2H3
InChIKeyWKUBUNNCPOVAKD-UHFFFAOYSA-N
MW320.46 g/mol
LogP4.88
Rot. Bonds3

About bis(4-methylphenyl)-(2-sulfanylphenyl)methanol

bis(4-methylphenyl)-(2-sulfanylphenyl)methanol (PubChem CID 139640876) has the molecular formula C21H20OS and a molecular weight of 320.46 g/mol. Its IUPAC name is bis(4-methylphenyl)-(2-sulfanylphenyl)methanol.

Molecular Properties

Compound Namebis(4-methylphenyl)-(2-sulfanylphenyl)methanol
PubChem CID139640876
Molecular FormulaC21H20OS
Molecular Weight320.46 g/mol
Exact Mass320.12
IUPAC Namebis(4-methylphenyl)-(2-sulfanylphenyl)methanol
SMILESCc1ccc(C(O)(c2ccc(C)cc2)c2ccccc2S)cc1
InChIInChI=1S/C21H20OS/c1-15-7-11-17(12-8-15)21(22,18-13-9-16(2)10-14-18)19-5-3-4-6-20(19)23/h3-14,22-23H,1-2H3
InChIKeyWKUBUNNCPOVAKD-UHFFFAOYSA-N
XLogP4.88
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-methylphenyl)-(2-sulfanylphenyl)methanol?
The IUPAC name of bis(4-methylphenyl)-(2-sulfanylphenyl)methanol (CID 139640876) is bis(4-methylphenyl)-(2-sulfanylphenyl)methanol.
What is the SMILES notation for bis(4-methylphenyl)-(2-sulfanylphenyl)methanol?
The canonical SMILES for bis(4-methylphenyl)-(2-sulfanylphenyl)methanol is Cc1ccc(C(O)(c2ccc(C)cc2)c2ccccc2S)cc1.
What is the InChIKey of bis(4-methylphenyl)-(2-sulfanylphenyl)methanol?
The InChIKey is WKUBUNNCPOVAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20OS/c1-15-7-11-17(12-8-15)21(22,18-13-9-16(2)10-14-18)19-5-3-4-6-20(19)23/h3-14,22-23H,1-2H3.
What are the key properties of bis(4-methylphenyl)-(2-sulfanylphenyl)methanol?
bis(4-methylphenyl)-(2-sulfanylphenyl)methanol has a molecular weight of 320.46 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl)-(2-sulfanylphenyl)methanol is sourced from PubChem (CID 139640876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).