4-cyclopropyl-2-methylsulfanylaniline

C10H13NS — CID 134439022

IUPAC4-cyclopropyl-2-methylsulfanylaniline
SMILESCSc1cc(C2CC2)ccc1N
InChIInChI=1S/C10H13NS/c1-12-10-6-8(7-2-3-7)4-5-9(10)11/h4-7H,2-3,11H2,1H3
InChIKeyQFSMGURRUWJFOI-UHFFFAOYSA-N
MW179.29 g/mol
LogP2.87
Rot. Bonds2

About 4-cyclopropyl-2-methylsulfanylaniline

4-cyclopropyl-2-methylsulfanylaniline (PubChem CID 134439022) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is 4-cyclopropyl-2-methylsulfanylaniline.

Molecular Properties

Compound Name4-cyclopropyl-2-methylsulfanylaniline
PubChem CID134439022
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC Name4-cyclopropyl-2-methylsulfanylaniline
SMILESCSc1cc(C2CC2)ccc1N
InChIInChI=1S/C10H13NS/c1-12-10-6-8(7-2-3-7)4-5-9(10)11/h4-7H,2-3,11H2,1H3
InChIKeyQFSMGURRUWJFOI-UHFFFAOYSA-N
XLogP2.87
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 52.87
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 4-cyclopropyl-2-methylsulfanylaniline?
The IUPAC name of 4-cyclopropyl-2-methylsulfanylaniline (CID 134439022) is 4-cyclopropyl-2-methylsulfanylaniline.
What is the SMILES notation for 4-cyclopropyl-2-methylsulfanylaniline?
The canonical SMILES for 4-cyclopropyl-2-methylsulfanylaniline is CSc1cc(C2CC2)ccc1N.
What is the InChIKey of 4-cyclopropyl-2-methylsulfanylaniline?
The InChIKey is QFSMGURRUWJFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS/c1-12-10-6-8(7-2-3-7)4-5-9(10)11/h4-7H,2-3,11H2,1H3.
What are the key properties of 4-cyclopropyl-2-methylsulfanylaniline?
4-cyclopropyl-2-methylsulfanylaniline has a molecular weight of 179.29 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-methylsulfanylaniline is sourced from PubChem (CID 134439022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).