4-[bis(3-methyl-4-sulfanylphenyl)methyl]-2-methylbenzenethiol

C22H22S3 — CID 139844497

IUPAC4-[bis(3-methyl-4-sulfanylphenyl)methyl]-2-methylbenzenethiol
SMILESCc1cc(C(c2ccc(S)c(C)c2)c2ccc(S)c(C)c2)ccc1S
InChIInChI=1S/C22H22S3/c1-13-10-16(4-7-19(13)23)22(17-5-8-20(24)14(2)11-17)18-6-9-21(25)15(3)12-18/h4-12,22-25H,1-3H3
InChIKeyKFUJHXUPYYDXTB-UHFFFAOYSA-N
MW382.62 g/mol
LogP6.66
Rot. Bonds3

About 4-[bis(3-methyl-4-sulfanylphenyl)methyl]-2-methylbenzenethiol

4-[bis(3-methyl-4-sulfanylphenyl)methyl]-2-methylbenzenethiol (PubChem CID 139844497) has the molecular formula C22H22S3 and a molecular weight of 382.62 g/mol. Its IUPAC name is 4-[bis(3-methyl-4-sulfanylphenyl)methyl]-2-methylbenzenethiol.

Molecular Properties

Compound Name4-[bis(3-methyl-4-sulfanylphenyl)methyl]-2-methylbenzenethiol
PubChem CID139844497
Molecular FormulaC22H22S3
Molecular Weight382.62 g/mol
Exact Mass382.09
IUPAC Name4-[bis(3-methyl-4-sulfanylphenyl)methyl]-2-methylbenzenethiol
SMILESCc1cc(C(c2ccc(S)c(C)c2)c2ccc(S)c(C)c2)ccc1S
InChIInChI=1S/C22H22S3/c1-13-10-16(4-7-19(13)23)22(17-5-8-20(24)14(2)11-17)18-6-9-21(25)15(3)12-18/h4-12,22-25H,1-3H3
InChIKeyKFUJHXUPYYDXTB-UHFFFAOYSA-N
XLogP6.66
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.62
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 4-[bis(3-methyl-4-sulfanylphenyl)methyl]-2-methylbenzenethiol?
The IUPAC name of 4-[bis(3-methyl-4-sulfanylphenyl)methyl]-2-methylbenzenethiol (CID 139844497) is 4-[bis(3-methyl-4-sulfanylphenyl)methyl]-2-methylbenzenethiol.
What is the SMILES notation for 4-[bis(3-methyl-4-sulfanylphenyl)methyl]-2-methylbenzenethiol?
The canonical SMILES for 4-[bis(3-methyl-4-sulfanylphenyl)methyl]-2-methylbenzenethiol is Cc1cc(C(c2ccc(S)c(C)c2)c2ccc(S)c(C)c2)ccc1S.
What is the InChIKey of 4-[bis(3-methyl-4-sulfanylphenyl)methyl]-2-methylbenzenethiol?
The InChIKey is KFUJHXUPYYDXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22S3/c1-13-10-16(4-7-19(13)23)22(17-5-8-20(24)14(2)11-17)18-6-9-21(25)15(3)12-18/h4-12,22-25H,1-3H3.
What are the key properties of 4-[bis(3-methyl-4-sulfanylphenyl)methyl]-2-methylbenzenethiol?
4-[bis(3-methyl-4-sulfanylphenyl)methyl]-2-methylbenzenethiol has a molecular weight of 382.62 g/mol, XLogP of 6.66, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(3-methyl-4-sulfanylphenyl)methyl]-2-methylbenzenethiol is sourced from PubChem (CID 139844497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).