3,5-bis[(4-methylphenyl)sulfanyl]benzenethiol

C20H18S3 — CID 15418230

IUPAC3,5-bis[(4-methylphenyl)sulfanyl]benzenethiol
SMILESCc1ccc(Sc2cc(S)cc(Sc3ccc(C)cc3)c2)cc1
InChIInChI=1S/C20H18S3/c1-14-3-7-17(8-4-14)22-19-11-16(21)12-20(13-19)23-18-9-5-15(2)6-10-18/h3-13,21H,1-2H3
InChIKeyMDDXBEGQFDEIDR-UHFFFAOYSA-N
MW354.57 g/mol
LogP6.89
Rot. Bonds4

About 3,5-bis[(4-methylphenyl)sulfanyl]benzenethiol

3,5-bis[(4-methylphenyl)sulfanyl]benzenethiol (PubChem CID 15418230) has the molecular formula C20H18S3 and a molecular weight of 354.57 g/mol. Its IUPAC name is 3,5-bis[(4-methylphenyl)sulfanyl]benzenethiol.

Molecular Properties

Compound Name3,5-bis[(4-methylphenyl)sulfanyl]benzenethiol
PubChem CID15418230
Molecular FormulaC20H18S3
Molecular Weight354.57 g/mol
Exact Mass354.06
IUPAC Name3,5-bis[(4-methylphenyl)sulfanyl]benzenethiol
SMILESCc1ccc(Sc2cc(S)cc(Sc3ccc(C)cc3)c2)cc1
InChIInChI=1S/C20H18S3/c1-14-3-7-17(8-4-14)22-19-11-16(21)12-20(13-19)23-18-9-5-15(2)6-10-18/h3-13,21H,1-2H3
InChIKeyMDDXBEGQFDEIDR-UHFFFAOYSA-N
XLogP6.89
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.57
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,5-bis[(4-methylphenyl)sulfanyl]benzenethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-methylphenyl)sulfanylbenzenethiol
CID 126723170
ethane;1-methyl-4-(4-methylphenyl)sulfanylbenzene
CID 123790982
1,3,5-tris[[3,5-bis[(4-methylphenyl)sulfanyl]phenyl]sulfanylmethyl]benzene
CID 101371507
5-(4-methylphenyl)sulfanylbenzene-1,3-diamine
CID 139969677
1,2-dimethyl-4-[4-(4-methylphenyl)sulfanylphenyl]sulfanylbenzene
CID 135192592
1-methyl-3-(4-methylphenyl)sulfanylbenzene;1-methyl-4-(4-methylphenyl)sulfanylbenzene
CID 143856903
4-methyl-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]sulfanylphenyl]-N-(4-methylphenyl)aniline
CID 18996742
1,3-bis[(3,5-dimethylphenyl)sulfanyl]-5-methylbenzene
CID 58611442
methane;bis(1-methyl-4-(4-methylphenoxy)benzene);bis(1-methyl-4-(4-methylphenyl)sulfanylbenzene)
CID 157430055
3-(4-methylphenyl)sulfanylphenol
CID 20780501
2-[4-(4-methylphenyl)sulfanylphenyl]guanidine
CID 3012610
1-chloro-3-(4-methylphenyl)sulfanylbenzene
CID 91027886

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(4-methylphenyl)sulfanyl]benzenethiol?
The IUPAC name of 3,5-bis[(4-methylphenyl)sulfanyl]benzenethiol (CID 15418230) is 3,5-bis[(4-methylphenyl)sulfanyl]benzenethiol.
What is the SMILES notation for 3,5-bis[(4-methylphenyl)sulfanyl]benzenethiol?
The canonical SMILES for 3,5-bis[(4-methylphenyl)sulfanyl]benzenethiol is Cc1ccc(Sc2cc(S)cc(Sc3ccc(C)cc3)c2)cc1.
What is the InChIKey of 3,5-bis[(4-methylphenyl)sulfanyl]benzenethiol?
The InChIKey is MDDXBEGQFDEIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18S3/c1-14-3-7-17(8-4-14)22-19-11-16(21)12-20(13-19)23-18-9-5-15(2)6-10-18/h3-13,21H,1-2H3.
What are the key properties of 3,5-bis[(4-methylphenyl)sulfanyl]benzenethiol?
3,5-bis[(4-methylphenyl)sulfanyl]benzenethiol has a molecular weight of 354.57 g/mol, XLogP of 6.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(4-methylphenyl)sulfanyl]benzenethiol is sourced from PubChem (CID 15418230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).