2-methylbenzenethiol;N-methylmethanamine

C9H15NS — CID 126753655

IUPAC2-methylbenzenethiol;N-methylmethanamine
SMILESCNC.Cc1ccccc1S
InChIInChI=1S/C7H8S.C2H7N/c1-6-4-2-3-5-7(6)8;1-3-2/h2-5,8H,1H3;3H,1-2H3
InChIKeyQKFNTLCGPQMSDY-UHFFFAOYSA-N
MW169.29 g/mol
LogP2.12
Rot. Bonds

About 2-methylbenzenethiol;N-methylmethanamine

2-methylbenzenethiol;N-methylmethanamine (PubChem CID 126753655) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is 2-methylbenzenethiol;N-methylmethanamine.

Molecular Properties

Compound Name2-methylbenzenethiol;N-methylmethanamine
PubChem CID126753655
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name2-methylbenzenethiol;N-methylmethanamine
SMILESCNC.Cc1ccccc1S
InChIInChI=1S/C7H8S.C2H7N/c1-6-4-2-3-5-7(6)8;1-3-2/h2-5,8H,1H3;3H,1-2H3
InChIKeyQKFNTLCGPQMSDY-UHFFFAOYSA-N
XLogP2.12
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylbenzenethiol;pentahydrofluoride
CID 173133348
1,2-xylene
CID 173422016
1H-imidazole;2-methylbenzenethiol;zinc
CID 70348825
aluminum 2,3-dimethylbenzenethiol
CID 19021809
N'-methyl-1-(2-methylphenyl)methanediamine
CID 116939379
3-methyl-2-(2-methylphenyl)benzenethiol
CID 5255685
bis(benzene-1,2-dithiol);nickel
CID 173096207
1,2-xylene;trihydrochloride
CID 70594732
vanadium;1,2-xylene
CID 143581691
1,2-xylene;zirconium
CID 174354618
1,2-xylene;tetrahydrobromide
CID 172843014
silver;1,2-xylene
CID 158486133

Frequently Asked Questions

What is the IUPAC name of 2-methylbenzenethiol;N-methylmethanamine?
The IUPAC name of 2-methylbenzenethiol;N-methylmethanamine (CID 126753655) is 2-methylbenzenethiol;N-methylmethanamine.
What is the SMILES notation for 2-methylbenzenethiol;N-methylmethanamine?
The canonical SMILES for 2-methylbenzenethiol;N-methylmethanamine is CNC.Cc1ccccc1S.
What is the InChIKey of 2-methylbenzenethiol;N-methylmethanamine?
The InChIKey is QKFNTLCGPQMSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8S.C2H7N/c1-6-4-2-3-5-7(6)8;1-3-2/h2-5,8H,1H3;3H,1-2H3.
What are the key properties of 2-methylbenzenethiol;N-methylmethanamine?
2-methylbenzenethiol;N-methylmethanamine has a molecular weight of 169.29 g/mol, XLogP of 2.12, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzenethiol;N-methylmethanamine is sourced from PubChem (CID 126753655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).