3-methylbenzenethiolate

C7H7S- — CID 6992362

IUPAC3-methylbenzenethiolate
SMILESCc1cccc([S-])c1
InChIInChI=1S/C7H8S/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3/p-1
InChIKeyWRXOZRLZDJAYDR-UHFFFAOYSA-M
MW123.20 g/mol
LogP1.90
Rot. Bonds

About 3-methylbenzenethiolate

3-methylbenzenethiolate (PubChem CID 6992362) has the molecular formula C7H7S- and a molecular weight of 123.20 g/mol. Its IUPAC name is 3-methylbenzenethiolate.

Molecular Properties

Compound Name3-methylbenzenethiolate
PubChem CID6992362
Molecular FormulaC7H7S-
Molecular Weight123.20 g/mol
Exact Mass123.03
IUPAC Name3-methylbenzenethiolate
SMILESCc1cccc([S-])c1
InChIInChI=1S/C7H8S/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3/p-1
InChIKeyWRXOZRLZDJAYDR-UHFFFAOYSA-M
XLogP1.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

lithium 3-methylbenzenethiolate
CID 23688008
uranium;1,3-xylene
CID 142096795
phosphane;tris(1,3-xylene)
CID 67351774
argon;1,3-xylene
CID 161468194
ethane;1,3-xylene
CID 54570178
azane;1,3-xylene;hydrochloride
CID 175000695
ethane;methane;1,3-xylene
CID 145463381
ethane;methanol;1,3-xylene
CID 156743127
ethane;1,3-xylene;1,4-xylene
CID 145425556
methane;1,3-xylene;1,4-xylene
CID 161051420
potassium 3-methylbenzenethiol
CID 21119024
formic acid;1,3-xylene;hydrochloride
CID 143757587

Frequently Asked Questions

What is the IUPAC name of 3-methylbenzenethiolate?
The IUPAC name of 3-methylbenzenethiolate (CID 6992362) is 3-methylbenzenethiolate.
What is the SMILES notation for 3-methylbenzenethiolate?
The canonical SMILES for 3-methylbenzenethiolate is Cc1cccc([S-])c1.
What is the InChIKey of 3-methylbenzenethiolate?
The InChIKey is WRXOZRLZDJAYDR-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8S/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3/p-1.
What are the key properties of 3-methylbenzenethiolate?
3-methylbenzenethiolate has a molecular weight of 123.20 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbenzenethiolate is sourced from PubChem (CID 6992362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).