2-chloro-4-propylsulfanylaniline

C9H12ClNS — CID 79150326

IUPAC2-chloro-4-propylsulfanylaniline
SMILESCCCSc1ccc(N)c(Cl)c1
InChIInChI=1S/C9H12ClNS/c1-2-5-12-7-3-4-9(11)8(10)6-7/h3-4,6H,2,5,11H2,1H3
InChIKeyNJPKVSZQSLKQGL-UHFFFAOYSA-N
MW201.72 g/mol
LogP3.42
Rot. Bonds3

About 2-chloro-4-propylsulfanylaniline

2-chloro-4-propylsulfanylaniline (PubChem CID 79150326) has the molecular formula C9H12ClNS and a molecular weight of 201.72 g/mol. Its IUPAC name is 2-chloro-4-propylsulfanylaniline.

Molecular Properties

Compound Name2-chloro-4-propylsulfanylaniline
PubChem CID79150326
Molecular FormulaC9H12ClNS
Molecular Weight201.72 g/mol
Exact Mass201.04
IUPAC Name2-chloro-4-propylsulfanylaniline
SMILESCCCSc1ccc(N)c(Cl)c1
InChIInChI=1S/C9H12ClNS/c1-2-5-12-7-3-4-9(11)8(10)6-7/h3-4,6H,2,5,11H2,1H3
InChIKeyNJPKVSZQSLKQGL-UHFFFAOYSA-N
XLogP3.42
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.72
LogP ≤ 53.42
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

2-chloro-4-pentylsulfanylaniline
CID 79149939
4-propylsulfanylbenzene-1,2-diamine
CID 3017084
2-chloro-4-(3-ethylsulfonylpropylsulfanyl)aniline
CID 79149286
2-chloro-4-(3,3-diethoxypropylsulfanyl)aniline
CID 81092982
2-chloro-4-(3-methylbut-3-enylsulfanyl)aniline
CID 114472752
2-chloro-4-pent-3-ynylsulfanylaniline
CID 104808113
2-chloro-4-[3-(propan-2-ylamino)propylsulfanyl]aniline
CID 79150149
2-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline
CID 79149354
2-ethoxy-4-propylsulfanylaniline
CID 63677395
2-chloro-4-[2-(4-methoxyphenyl)ethylsulfanyl]aniline
CID 79149182
2-chloro-4-(2-pyrrolidin-1-ylethylsulfanyl)aniline
CID 79150235
5-(4-amino-3-chlorophenyl)sulfanyl-2,2-dimethylpentanenitrile
CID 79149942

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-propylsulfanylaniline?
The IUPAC name of 2-chloro-4-propylsulfanylaniline (CID 79150326) is 2-chloro-4-propylsulfanylaniline.
What is the SMILES notation for 2-chloro-4-propylsulfanylaniline?
The canonical SMILES for 2-chloro-4-propylsulfanylaniline is CCCSc1ccc(N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-propylsulfanylaniline?
The InChIKey is NJPKVSZQSLKQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNS/c1-2-5-12-7-3-4-9(11)8(10)6-7/h3-4,6H,2,5,11H2,1H3.
What are the key properties of 2-chloro-4-propylsulfanylaniline?
2-chloro-4-propylsulfanylaniline has a molecular weight of 201.72 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-propylsulfanylaniline is sourced from PubChem (CID 79150326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).