3-methylbenzenethiol

C7H8S — CID 7930

IUPAC3-methylbenzenethiol
SMILESCc1cccc(S)c1
InChIInChI=1S/C7H8S/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3
InChIKeyWRXOZRLZDJAYDR-UHFFFAOYSA-N
MW124.21 g/mol
LogP2.28
Rot. Bonds

About 3-methylbenzenethiol

3-methylbenzenethiol (PubChem CID 7930) has the molecular formula C7H8S and a molecular weight of 124.21 g/mol. Its IUPAC name is 3-methylbenzenethiol.

Molecular Properties

Compound Name3-methylbenzenethiol
PubChem CID7930
Molecular FormulaC7H8S
Molecular Weight124.21 g/mol
Exact Mass124.03
IUPAC Name3-methylbenzenethiol
SMILESCc1cccc(S)c1
InChIInChI=1S/C7H8S/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3
InChIKeyWRXOZRLZDJAYDR-UHFFFAOYSA-N
XLogP2.28
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.21
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Toluene
CID 1140
2-Thiocresol
CID 8712
Benzyl mercaptan
CID 7509
4-Methylbenzenethiol
CID 7811
Toluene-3,4-dithiol
CID 10334
2,6-Dimethylthiophenol
CID 61045
1-Phenylethanethiol
CID 141850
2,5-Xylenethiol
CID 77615
4-Tert-Butylbenzenethiol
CID 75454
2-Ethylbenzenethiol
CID 3734338
Toluene-d8
CID 74861
2,4-Dimethylbenzenethiol
CID 83617

Frequently Asked Questions

What is the IUPAC name of 3-methylbenzenethiol?
The IUPAC name of 3-methylbenzenethiol (CID 7930) is 3-methylbenzenethiol.
What is the SMILES notation for 3-methylbenzenethiol?
The canonical SMILES for 3-methylbenzenethiol is Cc1cccc(S)c1.
What is the InChIKey of 3-methylbenzenethiol?
The InChIKey is WRXOZRLZDJAYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8S/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3.
What are the key properties of 3-methylbenzenethiol?
3-methylbenzenethiol has a molecular weight of 124.21 g/mol, XLogP of 2.28, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbenzenethiol is sourced from PubChem (CID 7930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).