3-methylsulfanylaniline

C7H9NS — CID 15693

IUPAC3-methylsulfanylaniline
SMILESCSc1cccc(N)c1
InChIInChI=1S/C7H9NS/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3
InChIKeyKCHLDNLIJVSRPK-UHFFFAOYSA-N
MW139.22 g/mol
LogP1.99
Rot. Bonds1

About 3-methylsulfanylaniline

3-methylsulfanylaniline (PubChem CID 15693) has the molecular formula C7H9NS and a molecular weight of 139.22 g/mol. Its IUPAC name is 3-methylsulfanylaniline.

Molecular Properties

Compound Name3-methylsulfanylaniline
PubChem CID15693
Molecular FormulaC7H9NS
Molecular Weight139.22 g/mol
Exact Mass139.05
IUPAC Name3-methylsulfanylaniline
SMILESCSc1cccc(N)c1
InChIInChI=1S/C7H9NS/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3
InChIKeyKCHLDNLIJVSRPK-UHFFFAOYSA-N
XLogP1.99
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.22
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylaniline?
The IUPAC name of 3-methylsulfanylaniline (CID 15693) is 3-methylsulfanylaniline.
What is the SMILES notation for 3-methylsulfanylaniline?
The canonical SMILES for 3-methylsulfanylaniline is CSc1cccc(N)c1.
What is the InChIKey of 3-methylsulfanylaniline?
The InChIKey is KCHLDNLIJVSRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NS/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3.
What are the key properties of 3-methylsulfanylaniline?
3-methylsulfanylaniline has a molecular weight of 139.22 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylaniline is sourced from PubChem (CID 15693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).