4-[1-(2-chlorophenyl)sulfanylethyl]aniline

C14H14ClNS — CID 61263538

IUPAC4-[1-(2-chlorophenyl)sulfanylethyl]aniline
SMILESCC(Sc1ccccc1Cl)c1ccc(N)cc1
InChIInChI=1S/C14H14ClNS/c1-10(11-6-8-12(16)9-7-11)17-14-5-3-2-4-13(14)15/h2-10H,16H2,1H3
InChIKeyXXZKZJUKBLJQSL-UHFFFAOYSA-N
MW263.79 g/mol
LogP4.78
Rot. Bonds3

About 4-[1-(2-chlorophenyl)sulfanylethyl]aniline

4-[1-(2-chlorophenyl)sulfanylethyl]aniline (PubChem CID 61263538) has the molecular formula C14H14ClNS and a molecular weight of 263.79 g/mol. Its IUPAC name is 4-[1-(2-chlorophenyl)sulfanylethyl]aniline.

Molecular Properties

Compound Name4-[1-(2-chlorophenyl)sulfanylethyl]aniline
PubChem CID61263538
Molecular FormulaC14H14ClNS
Molecular Weight263.79 g/mol
Exact Mass263.05
IUPAC Name4-[1-(2-chlorophenyl)sulfanylethyl]aniline
SMILESCC(Sc1ccccc1Cl)c1ccc(N)cc1
InChIInChI=1S/C14H14ClNS/c1-10(11-6-8-12(16)9-7-11)17-14-5-3-2-4-13(14)15/h2-10H,16H2,1H3
InChIKeyXXZKZJUKBLJQSL-UHFFFAOYSA-N
XLogP4.78
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.79
LogP ≤ 54.78
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-[1-(2-chlorophenyl)sulfanylethyl]aniline?
The IUPAC name of 4-[1-(2-chlorophenyl)sulfanylethyl]aniline (CID 61263538) is 4-[1-(2-chlorophenyl)sulfanylethyl]aniline.
What is the SMILES notation for 4-[1-(2-chlorophenyl)sulfanylethyl]aniline?
The canonical SMILES for 4-[1-(2-chlorophenyl)sulfanylethyl]aniline is CC(Sc1ccccc1Cl)c1ccc(N)cc1.
What is the InChIKey of 4-[1-(2-chlorophenyl)sulfanylethyl]aniline?
The InChIKey is XXZKZJUKBLJQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNS/c1-10(11-6-8-12(16)9-7-11)17-14-5-3-2-4-13(14)15/h2-10H,16H2,1H3.
What are the key properties of 4-[1-(2-chlorophenyl)sulfanylethyl]aniline?
4-[1-(2-chlorophenyl)sulfanylethyl]aniline has a molecular weight of 263.79 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chlorophenyl)sulfanylethyl]aniline is sourced from PubChem (CID 61263538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).