3-(4-chlorophenyl)sulfanylaniline

C12H10ClNS — CID 60875382

IUPAC3-(4-chlorophenyl)sulfanylaniline
SMILESNc1cccc(Sc2ccc(Cl)cc2)c1
InChIInChI=1S/C12H10ClNS/c13-9-4-6-11(7-5-9)15-12-3-1-2-10(14)8-12/h1-8H,14H2
InChIKeyBPPXVZXOUSFCSI-UHFFFAOYSA-N
MW235.74 g/mol
LogP4.07
Rot. Bonds2

About 3-(4-chlorophenyl)sulfanylaniline

3-(4-chlorophenyl)sulfanylaniline (PubChem CID 60875382) has the molecular formula C12H10ClNS and a molecular weight of 235.74 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanylaniline.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanylaniline
PubChem CID60875382
Molecular FormulaC12H10ClNS
Molecular Weight235.74 g/mol
Exact Mass235.02
IUPAC Name3-(4-chlorophenyl)sulfanylaniline
SMILESNc1cccc(Sc2ccc(Cl)cc2)c1
InChIInChI=1S/C12H10ClNS/c13-9-4-6-11(7-5-9)15-12-3-1-2-10(14)8-12/h1-8H,14H2
InChIKeyBPPXVZXOUSFCSI-UHFFFAOYSA-N
XLogP4.07
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.74
LogP ≤ 54.07
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-(4-chlorophenyl)sulfanylaniline?
The IUPAC name of 3-(4-chlorophenyl)sulfanylaniline (CID 60875382) is 3-(4-chlorophenyl)sulfanylaniline.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanylaniline?
The canonical SMILES for 3-(4-chlorophenyl)sulfanylaniline is Nc1cccc(Sc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanylaniline?
The InChIKey is BPPXVZXOUSFCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNS/c13-9-4-6-11(7-5-9)15-12-3-1-2-10(14)8-12/h1-8H,14H2.
What are the key properties of 3-(4-chlorophenyl)sulfanylaniline?
3-(4-chlorophenyl)sulfanylaniline has a molecular weight of 235.74 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanylaniline is sourced from PubChem (CID 60875382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).