4-(4-amino-2-chlorophenyl)sulfanylbutanenitrile

C10H11ClN2S — CID 43305535

IUPAC4-(4-amino-2-chlorophenyl)sulfanylbutanenitrile
SMILESN#CCCCSc1ccc(N)cc1Cl
InChIInChI=1S/C10H11ClN2S/c11-9-7-8(13)3-4-10(9)14-6-2-1-5-12/h3-4,7H,1-2,6,13H2
InChIKeyBFGCGUKAXMFWHQ-UHFFFAOYSA-N
MW226.73 g/mol
LogP3.32
Rot. Bonds4

About 4-(4-amino-2-chlorophenyl)sulfanylbutanenitrile

4-(4-amino-2-chlorophenyl)sulfanylbutanenitrile (PubChem CID 43305535) has the molecular formula C10H11ClN2S and a molecular weight of 226.73 g/mol. Its IUPAC name is 4-(4-amino-2-chlorophenyl)sulfanylbutanenitrile.

Molecular Properties

Compound Name4-(4-amino-2-chlorophenyl)sulfanylbutanenitrile
PubChem CID43305535
Molecular FormulaC10H11ClN2S
Molecular Weight226.73 g/mol
Exact Mass226.03
IUPAC Name4-(4-amino-2-chlorophenyl)sulfanylbutanenitrile
SMILESN#CCCCSc1ccc(N)cc1Cl
InChIInChI=1S/C10H11ClN2S/c11-9-7-8(13)3-4-10(9)14-6-2-1-5-12/h3-4,7H,1-2,6,13H2
InChIKeyBFGCGUKAXMFWHQ-UHFFFAOYSA-N
XLogP3.32
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.73
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-(4-amino-2-chlorophenyl)sulfanylpropan-1-ol
CID 43305115
4-butylsulfanyl-3-chloroaniline
CID 43305432
6-(4-amino-2-chlorophenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712533
5-(4-amino-2-chlorophenyl)sulfanylpentan-1-ol
CID 62229037
3-chloro-4-(4-methylpentylsulfanyl)aniline
CID 83159114
3-chloro-4-(3-ethylsulfanylpropylsulfanyl)aniline
CID 115875560
3-chloro-4-[3-(oxolan-2-yl)propylsulfanyl]aniline
CID 65161030
4-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]butanenitrile
CID 61358286
3-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline
CID 54956414
4-(4-amino-2-chlorophenyl)sulfinylbutanenitrile
CID 81182706
3-chloro-4-(3-chloropropylsulfanyl)benzonitrile
CID 66128692
6-[(4-amino-2-chlorophenyl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 43305266

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-chlorophenyl)sulfanylbutanenitrile?
The IUPAC name of 4-(4-amino-2-chlorophenyl)sulfanylbutanenitrile (CID 43305535) is 4-(4-amino-2-chlorophenyl)sulfanylbutanenitrile.
What is the SMILES notation for 4-(4-amino-2-chlorophenyl)sulfanylbutanenitrile?
The canonical SMILES for 4-(4-amino-2-chlorophenyl)sulfanylbutanenitrile is N#CCCCSc1ccc(N)cc1Cl.
What is the InChIKey of 4-(4-amino-2-chlorophenyl)sulfanylbutanenitrile?
The InChIKey is BFGCGUKAXMFWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2S/c11-9-7-8(13)3-4-10(9)14-6-2-1-5-12/h3-4,7H,1-2,6,13H2.
What are the key properties of 4-(4-amino-2-chlorophenyl)sulfanylbutanenitrile?
4-(4-amino-2-chlorophenyl)sulfanylbutanenitrile has a molecular weight of 226.73 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-chlorophenyl)sulfanylbutanenitrile is sourced from PubChem (CID 43305535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).