2,3-dimethylbenzenethiol;4-methylbenzenethiol

C15H18S2 — CID 67042315

IUPAC2,3-dimethylbenzenethiol;4-methylbenzenethiol
SMILESCc1ccc(S)cc1.Cc1cccc(S)c1C
InChIInChI=1S/C8H10S.C7H8S/c1-6-4-3-5-8(9)7(6)2;1-6-2-4-7(8)5-3-6/h3-5,9H,1-2H3;2-5,8H,1H3
InChIKeyWEDKYNHRBUKUHE-UHFFFAOYSA-N
MW262.44 g/mol
LogP4.88
Rot. Bonds

About 2,3-dimethylbenzenethiol;4-methylbenzenethiol

2,3-dimethylbenzenethiol;4-methylbenzenethiol (PubChem CID 67042315) has the molecular formula C15H18S2 and a molecular weight of 262.44 g/mol. Its IUPAC name is 2,3-dimethylbenzenethiol;4-methylbenzenethiol.

Molecular Properties

Compound Name2,3-dimethylbenzenethiol;4-methylbenzenethiol
PubChem CID67042315
Molecular FormulaC15H18S2
Molecular Weight262.44 g/mol
Exact Mass262.08
IUPAC Name2,3-dimethylbenzenethiol;4-methylbenzenethiol
SMILESCc1ccc(S)cc1.Cc1cccc(S)c1C
InChIInChI=1S/C8H10S.C7H8S/c1-6-4-3-5-8(9)7(6)2;1-6-2-4-7(8)5-3-6/h3-5,9H,1-2H3;2-5,8H,1H3
InChIKeyWEDKYNHRBUKUHE-UHFFFAOYSA-N
XLogP4.88
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-dimethylbenzenethiol;4-methylbenzenethiol?
The IUPAC name of 2,3-dimethylbenzenethiol;4-methylbenzenethiol (CID 67042315) is 2,3-dimethylbenzenethiol;4-methylbenzenethiol.
What is the SMILES notation for 2,3-dimethylbenzenethiol;4-methylbenzenethiol?
The canonical SMILES for 2,3-dimethylbenzenethiol;4-methylbenzenethiol is Cc1ccc(S)cc1.Cc1cccc(S)c1C.
What is the InChIKey of 2,3-dimethylbenzenethiol;4-methylbenzenethiol?
The InChIKey is WEDKYNHRBUKUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10S.C7H8S/c1-6-4-3-5-8(9)7(6)2;1-6-2-4-7(8)5-3-6/h3-5,9H,1-2H3;2-5,8H,1H3.
What are the key properties of 2,3-dimethylbenzenethiol;4-methylbenzenethiol?
2,3-dimethylbenzenethiol;4-methylbenzenethiol has a molecular weight of 262.44 g/mol, XLogP of 4.88, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbenzenethiol;4-methylbenzenethiol is sourced from PubChem (CID 67042315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).