2-(2,3-dimethylphenyl)-5-methylbenzenethiol

C15H16S — CID 122678033

IUPAC2-(2,3-dimethylphenyl)-5-methylbenzenethiol
SMILESCc1ccc(-c2cccc(C)c2C)c(S)c1
InChIInChI=1S/C15H16S/c1-10-7-8-14(15(16)9-10)13-6-4-5-11(2)12(13)3/h4-9,16H,1-3H3
InChIKeyNNXWNIHVZJHUGX-UHFFFAOYSA-N
MW228.36 g/mol
LogP4.57
Rot. Bonds1

About 2-(2,3-dimethylphenyl)-5-methylbenzenethiol

2-(2,3-dimethylphenyl)-5-methylbenzenethiol (PubChem CID 122678033) has the molecular formula C15H16S and a molecular weight of 228.36 g/mol. Its IUPAC name is 2-(2,3-dimethylphenyl)-5-methylbenzenethiol.

Molecular Properties

Compound Name2-(2,3-dimethylphenyl)-5-methylbenzenethiol
PubChem CID122678033
Molecular FormulaC15H16S
Molecular Weight228.36 g/mol
Exact Mass228.10
IUPAC Name2-(2,3-dimethylphenyl)-5-methylbenzenethiol
SMILESCc1ccc(-c2cccc(C)c2C)c(S)c1
InChIInChI=1S/C15H16S/c1-10-7-8-14(15(16)9-10)13-6-4-5-11(2)12(13)3/h4-9,16H,1-3H3
InChIKeyNNXWNIHVZJHUGX-UHFFFAOYSA-N
XLogP4.57
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 54.57
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-(2,3-dimethylphenyl)-5-methylbenzenethiol?
The IUPAC name of 2-(2,3-dimethylphenyl)-5-methylbenzenethiol (CID 122678033) is 2-(2,3-dimethylphenyl)-5-methylbenzenethiol.
What is the SMILES notation for 2-(2,3-dimethylphenyl)-5-methylbenzenethiol?
The canonical SMILES for 2-(2,3-dimethylphenyl)-5-methylbenzenethiol is Cc1ccc(-c2cccc(C)c2C)c(S)c1.
What is the InChIKey of 2-(2,3-dimethylphenyl)-5-methylbenzenethiol?
The InChIKey is NNXWNIHVZJHUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16S/c1-10-7-8-14(15(16)9-10)13-6-4-5-11(2)12(13)3/h4-9,16H,1-3H3.
What are the key properties of 2-(2,3-dimethylphenyl)-5-methylbenzenethiol?
2-(2,3-dimethylphenyl)-5-methylbenzenethiol has a molecular weight of 228.36 g/mol, XLogP of 4.57, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenyl)-5-methylbenzenethiol is sourced from PubChem (CID 122678033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).