2-(3,4-dimethylphenyl)-3,4-dimethylbenzenethiol

C16H18S — CID 54531237

IUPAC2-(3,4-dimethylphenyl)-3,4-dimethylbenzenethiol
SMILESCc1ccc(-c2c(S)ccc(C)c2C)cc1C
InChIInChI=1S/C16H18S/c1-10-5-7-14(9-12(10)3)16-13(4)11(2)6-8-15(16)17/h5-9,17H,1-4H3
InChIKeyYWRTXMWGOIEQSR-UHFFFAOYSA-N
MW242.39 g/mol
LogP4.88
Rot. Bonds1

About 2-(3,4-dimethylphenyl)-3,4-dimethylbenzenethiol

2-(3,4-dimethylphenyl)-3,4-dimethylbenzenethiol (PubChem CID 54531237) has the molecular formula C16H18S and a molecular weight of 242.39 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-3,4-dimethylbenzenethiol.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-3,4-dimethylbenzenethiol
PubChem CID54531237
Molecular FormulaC16H18S
Molecular Weight242.39 g/mol
Exact Mass242.11
IUPAC Name2-(3,4-dimethylphenyl)-3,4-dimethylbenzenethiol
SMILESCc1ccc(-c2c(S)ccc(C)c2C)cc1C
InChIInChI=1S/C16H18S/c1-10-5-7-14(9-12(10)3)16-13(4)11(2)6-8-15(16)17/h5-9,17H,1-4H3
InChIKeyYWRTXMWGOIEQSR-UHFFFAOYSA-N
XLogP4.88
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-3,4-dimethylbenzenethiol?
The IUPAC name of 2-(3,4-dimethylphenyl)-3,4-dimethylbenzenethiol (CID 54531237) is 2-(3,4-dimethylphenyl)-3,4-dimethylbenzenethiol.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-3,4-dimethylbenzenethiol?
The canonical SMILES for 2-(3,4-dimethylphenyl)-3,4-dimethylbenzenethiol is Cc1ccc(-c2c(S)ccc(C)c2C)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-3,4-dimethylbenzenethiol?
The InChIKey is YWRTXMWGOIEQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18S/c1-10-5-7-14(9-12(10)3)16-13(4)11(2)6-8-15(16)17/h5-9,17H,1-4H3.
What are the key properties of 2-(3,4-dimethylphenyl)-3,4-dimethylbenzenethiol?
2-(3,4-dimethylphenyl)-3,4-dimethylbenzenethiol has a molecular weight of 242.39 g/mol, XLogP of 4.88, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-3,4-dimethylbenzenethiol is sourced from PubChem (CID 54531237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).