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

C14H14ClNS — CID 79149539

IUPAC2-chloro-4-(1-phenylethylsulfanyl)aniline
SMILESCC(Sc1ccc(N)c(Cl)c1)c1ccccc1
InChIInChI=1S/C14H14ClNS/c1-10(11-5-3-2-4-6-11)17-12-7-8-14(16)13(15)9-12/h2-10H,16H2,1H3
InChIKeyXPAOWTYPAKMQDM-UHFFFAOYSA-N
MW263.79 g/mol
LogP4.78
Rot. Bonds3

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

2-chloro-4-(1-phenylethylsulfanyl)aniline (PubChem CID 79149539) has the molecular formula C14H14ClNS and a molecular weight of 263.79 g/mol. Its IUPAC name is 2-chloro-4-(1-phenylethylsulfanyl)aniline.

Molecular Properties

Compound Name2-chloro-4-(1-phenylethylsulfanyl)aniline
PubChem CID79149539
Molecular FormulaC14H14ClNS
Molecular Weight263.79 g/mol
Exact Mass263.05
IUPAC Name2-chloro-4-(1-phenylethylsulfanyl)aniline
SMILESCC(Sc1ccc(N)c(Cl)c1)c1ccccc1
InChIInChI=1S/C14H14ClNS/c1-10(11-5-3-2-4-6-11)17-12-7-8-14(16)13(15)9-12/h2-10H,16H2,1H3
InChIKeyXPAOWTYPAKMQDM-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-chloro-2-(1-phenylethylsulfanyl)aniline
CID 79528407
3-(1-phenylethylsulfanyl)aniline
CID 23120267
4-methoxy-2-(1-phenylethylsulfanyl)aniline
CID 79518054
3-(4-amino-3-chlorophenyl)sulfanylbutanoic acid
CID 79146704
2-chloro-4-propylsulfanylaniline
CID 79150326
2-chloro-4-pentylsulfanylaniline
CID 79149939
2-chloro-4-(3,3-diethoxypropylsulfanyl)aniline
CID 81092982
4-[1-(2-chlorophenyl)sulfanylethyl]aniline
CID 61263538
2-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline
CID 79149354
2-chloro-4-[3-(propan-2-ylamino)propylsulfanyl]aniline
CID 79150149
2-chloro-4-[(2,6-difluorophenyl)methylsulfanyl]aniline
CID 114930416
4-[1-(3,4-dimethylphenyl)sulfanylethyl]aniline
CID 61261294

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1-phenylethylsulfanyl)aniline?
The IUPAC name of 2-chloro-4-(1-phenylethylsulfanyl)aniline (CID 79149539) is 2-chloro-4-(1-phenylethylsulfanyl)aniline.
What is the SMILES notation for 2-chloro-4-(1-phenylethylsulfanyl)aniline?
The canonical SMILES for 2-chloro-4-(1-phenylethylsulfanyl)aniline is CC(Sc1ccc(N)c(Cl)c1)c1ccccc1.
What is the InChIKey of 2-chloro-4-(1-phenylethylsulfanyl)aniline?
The InChIKey is XPAOWTYPAKMQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNS/c1-10(11-5-3-2-4-6-11)17-12-7-8-14(16)13(15)9-12/h2-10H,16H2,1H3.
What are the key properties of 2-chloro-4-(1-phenylethylsulfanyl)aniline?
2-chloro-4-(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 2-chloro-4-(1-phenylethylsulfanyl)aniline is sourced from PubChem (CID 79149539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).