2-chloro-4-pentylsulfanylaniline

C11H16ClNS — CID 79149939

IUPAC2-chloro-4-pentylsulfanylaniline
SMILESCCCCCSc1ccc(N)c(Cl)c1
InChIInChI=1S/C11H16ClNS/c1-2-3-4-7-14-9-5-6-11(13)10(12)8-9/h5-6,8H,2-4,7,13H2,1H3
InChIKeyFZGIEHLSZXYFSF-UHFFFAOYSA-N
MW229.78 g/mol
LogP4.20
Rot. Bonds5

About 2-chloro-4-pentylsulfanylaniline

2-chloro-4-pentylsulfanylaniline (PubChem CID 79149939) has the molecular formula C11H16ClNS and a molecular weight of 229.78 g/mol. Its IUPAC name is 2-chloro-4-pentylsulfanylaniline.

Molecular Properties

Compound Name2-chloro-4-pentylsulfanylaniline
PubChem CID79149939
Molecular FormulaC11H16ClNS
Molecular Weight229.78 g/mol
Exact Mass229.07
IUPAC Name2-chloro-4-pentylsulfanylaniline
SMILESCCCCCSc1ccc(N)c(Cl)c1
InChIInChI=1S/C11H16ClNS/c1-2-3-4-7-14-9-5-6-11(13)10(12)8-9/h5-6,8H,2-4,7,13H2,1H3
InChIKeyFZGIEHLSZXYFSF-UHFFFAOYSA-N
XLogP4.20
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.78
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-propylsulfanylaniline
CID 79150326
2-chloro-4-(3-ethylsulfonylpropylsulfanyl)aniline
CID 79149286
2-chloro-4-[3-(propan-2-ylamino)propylsulfanyl]aniline
CID 79150149
2-chloro-4-(3,3-diethoxypropylsulfanyl)aniline
CID 81092982
5-(4-amino-3-chlorophenyl)sulfanyl-2,2-dimethylpentanenitrile
CID 79149942
4-butylsulfanyl-2-chlorophenol
CID 102249148
2-chloro-4-(3-methylbut-3-enylsulfanyl)aniline
CID 114472752
2-chloro-4-pent-3-ynylsulfanylaniline
CID 104808113
4-(4-amino-3-chlorophenyl)sulfanylbutanehydrazide
CID 79149650
2-chloro-5-methyl-4-pentylsulfanylaniline
CID 107747754
N-[1-(2-chloro-4-pentylsulfanylphenyl)ethyl]propan-1-amine
CID 107750604
2-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline
CID 79149354

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-pentylsulfanylaniline?
The IUPAC name of 2-chloro-4-pentylsulfanylaniline (CID 79149939) is 2-chloro-4-pentylsulfanylaniline.
What is the SMILES notation for 2-chloro-4-pentylsulfanylaniline?
The canonical SMILES for 2-chloro-4-pentylsulfanylaniline is CCCCCSc1ccc(N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-pentylsulfanylaniline?
The InChIKey is FZGIEHLSZXYFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNS/c1-2-3-4-7-14-9-5-6-11(13)10(12)8-9/h5-6,8H,2-4,7,13H2,1H3.
What are the key properties of 2-chloro-4-pentylsulfanylaniline?
2-chloro-4-pentylsulfanylaniline has a molecular weight of 229.78 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-pentylsulfanylaniline is sourced from PubChem (CID 79149939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).