3-chloro-2-methylsulfanylaniline

C7H8ClNS — CID 640703

IUPAC3-chloro-2-methylsulfanylaniline
SMILESCSc1c(N)cccc1Cl
InChIInChI=1S/C7H8ClNS/c1-10-7-5(8)3-2-4-6(7)9/h2-4H,9H2,1H3
InChIKeyWYILPFRFCVIKAK-UHFFFAOYSA-N
MW173.67 g/mol
LogP2.64
Rot. Bonds1

About 3-chloro-2-methylsulfanylaniline

3-chloro-2-methylsulfanylaniline (PubChem CID 640703) has the molecular formula C7H8ClNS and a molecular weight of 173.67 g/mol. Its IUPAC name is 3-chloro-2-methylsulfanylaniline.

Molecular Properties

Compound Name3-chloro-2-methylsulfanylaniline
PubChem CID640703
Molecular FormulaC7H8ClNS
Molecular Weight173.67 g/mol
Exact Mass173.01
IUPAC Name3-chloro-2-methylsulfanylaniline
SMILESCSc1c(N)cccc1Cl
InChIInChI=1S/C7H8ClNS/c1-10-7-5(8)3-2-4-6(7)9/h2-4H,9H2,1H3
InChIKeyWYILPFRFCVIKAK-UHFFFAOYSA-N
XLogP2.64
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.67
LogP ≤ 52.64
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-chloro-2-methylsulfanylaniline?
The IUPAC name of 3-chloro-2-methylsulfanylaniline (CID 640703) is 3-chloro-2-methylsulfanylaniline.
What is the SMILES notation for 3-chloro-2-methylsulfanylaniline?
The canonical SMILES for 3-chloro-2-methylsulfanylaniline is CSc1c(N)cccc1Cl.
What is the InChIKey of 3-chloro-2-methylsulfanylaniline?
The InChIKey is WYILPFRFCVIKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNS/c1-10-7-5(8)3-2-4-6(7)9/h2-4H,9H2,1H3.
What are the key properties of 3-chloro-2-methylsulfanylaniline?
3-chloro-2-methylsulfanylaniline has a molecular weight of 173.67 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methylsulfanylaniline is sourced from PubChem (CID 640703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).