3-chloro-4-phenylsulfanylaniline

C12H10ClNS — CID 23438083

IUPAC3-chloro-4-phenylsulfanylaniline
SMILESNc1ccc(Sc2ccccc2)c(Cl)c1
InChIInChI=1S/C12H10ClNS/c13-11-8-9(14)6-7-12(11)15-10-4-2-1-3-5-10/h1-8H,14H2
InChIKeyCKRNYBQUMRCICU-UHFFFAOYSA-N
MW235.74 g/mol
LogP4.07
Rot. Bonds2

About 3-chloro-4-phenylsulfanylaniline

3-chloro-4-phenylsulfanylaniline (PubChem CID 23438083) has the molecular formula C12H10ClNS and a molecular weight of 235.74 g/mol. Its IUPAC name is 3-chloro-4-phenylsulfanylaniline.

Molecular Properties

Compound Name3-chloro-4-phenylsulfanylaniline
PubChem CID23438083
Molecular FormulaC12H10ClNS
Molecular Weight235.74 g/mol
Exact Mass235.02
IUPAC Name3-chloro-4-phenylsulfanylaniline
SMILESNc1ccc(Sc2ccccc2)c(Cl)c1
InChIInChI=1S/C12H10ClNS/c13-11-8-9(14)6-7-12(11)15-10-4-2-1-3-5-10/h1-8H,14H2
InChIKeyCKRNYBQUMRCICU-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-chloro-4-phenylsulfanylaniline?
The IUPAC name of 3-chloro-4-phenylsulfanylaniline (CID 23438083) is 3-chloro-4-phenylsulfanylaniline.
What is the SMILES notation for 3-chloro-4-phenylsulfanylaniline?
The canonical SMILES for 3-chloro-4-phenylsulfanylaniline is Nc1ccc(Sc2ccccc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-phenylsulfanylaniline?
The InChIKey is CKRNYBQUMRCICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNS/c13-11-8-9(14)6-7-12(11)15-10-4-2-1-3-5-10/h1-8H,14H2.
What are the key properties of 3-chloro-4-phenylsulfanylaniline?
3-chloro-4-phenylsulfanylaniline 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-chloro-4-phenylsulfanylaniline is sourced from PubChem (CID 23438083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).