4-chloro-2-(1-phenylethylsulfanyl)aniline

C14H14ClNS — CID 79528407

IUPAC4-chloro-2-(1-phenylethylsulfanyl)aniline
SMILESCC(Sc1cc(Cl)ccc1N)c1ccccc1
InChIInChI=1S/C14H14ClNS/c1-10(11-5-3-2-4-6-11)17-14-9-12(15)7-8-13(14)16/h2-10H,16H2,1H3
InChIKeyCIOWPPRXKGTPJS-UHFFFAOYSA-N
MW263.79 g/mol
LogP4.78
Rot. Bonds3

About 4-chloro-2-(1-phenylethylsulfanyl)aniline

4-chloro-2-(1-phenylethylsulfanyl)aniline (PubChem CID 79528407) has the molecular formula C14H14ClNS and a molecular weight of 263.79 g/mol. Its IUPAC name is 4-chloro-2-(1-phenylethylsulfanyl)aniline.

Molecular Properties

Compound Name4-chloro-2-(1-phenylethylsulfanyl)aniline
PubChem CID79528407
Molecular FormulaC14H14ClNS
Molecular Weight263.79 g/mol
Exact Mass263.05
IUPAC Name4-chloro-2-(1-phenylethylsulfanyl)aniline
SMILESCC(Sc1cc(Cl)ccc1N)c1ccccc1
InChIInChI=1S/C14H14ClNS/c1-10(11-5-3-2-4-6-11)17-14-9-12(15)7-8-13(14)16/h2-10H,16H2,1H3
InChIKeyCIOWPPRXKGTPJS-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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Related Compounds

4-methoxy-2-(1-phenylethylsulfanyl)aniline
CID 79518054
2-chloro-4-(1-phenylethylsulfanyl)aniline
CID 79149539
2-(2-amino-5-chlorophenyl)sulfanyl-2-phenylacetic acid
CID 79528016
4-[1-(2,5-dichlorophenyl)sulfanylethyl]aniline
CID 61263164
4-chloro-2-methylsulfanylaniline;hydrochloride
CID 122360132
4-chloro-2-(2-methylphenyl)sulfanylaniline
CID 115469527
4-chloro-2-(2-methylpentylsulfanyl)aniline
CID 79528994
3-(1-phenylethylsulfanyl)aniline
CID 23120267
4-[1-(2-chlorophenyl)sulfanylethyl]aniline
CID 61263538
2-(2-butoxyethylsulfanyl)-4-chloroaniline
CID 79528406
2-[bis(phenylsulfanyl)methyl]-4-chloroaniline
CID 13465675
2-(2-bromophenyl)sulfanyl-4-chloroaniline
CID 115469523

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(1-phenylethylsulfanyl)aniline?
The IUPAC name of 4-chloro-2-(1-phenylethylsulfanyl)aniline (CID 79528407) is 4-chloro-2-(1-phenylethylsulfanyl)aniline.
What is the SMILES notation for 4-chloro-2-(1-phenylethylsulfanyl)aniline?
The canonical SMILES for 4-chloro-2-(1-phenylethylsulfanyl)aniline is CC(Sc1cc(Cl)ccc1N)c1ccccc1.
What is the InChIKey of 4-chloro-2-(1-phenylethylsulfanyl)aniline?
The InChIKey is CIOWPPRXKGTPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNS/c1-10(11-5-3-2-4-6-11)17-14-9-12(15)7-8-13(14)16/h2-10H,16H2,1H3.
What are the key properties of 4-chloro-2-(1-phenylethylsulfanyl)aniline?
4-chloro-2-(1-phenylethylsulfanyl)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-chloro-2-(1-phenylethylsulfanyl)aniline is sourced from PubChem (CID 79528407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).