5-chloro-2-(4-phenylbutylsulfanyl)aniline

C16H18ClNS — CID 114333786

IUPAC5-chloro-2-(4-phenylbutylsulfanyl)aniline
SMILESNc1cc(Cl)ccc1SCCCCc1ccccc1
InChIInChI=1S/C16H18ClNS/c17-14-9-10-16(15(18)12-14)19-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12H,4-5,8,11,18H2
InChIKeyAMPHFGUBTWPCTF-UHFFFAOYSA-N
MW291.85 g/mol
LogP5.04
Rot. Bonds6

About 5-chloro-2-(4-phenylbutylsulfanyl)aniline

5-chloro-2-(4-phenylbutylsulfanyl)aniline (PubChem CID 114333786) has the molecular formula C16H18ClNS and a molecular weight of 291.85 g/mol. Its IUPAC name is 5-chloro-2-(4-phenylbutylsulfanyl)aniline.

Molecular Properties

Compound Name5-chloro-2-(4-phenylbutylsulfanyl)aniline
PubChem CID114333786
Molecular FormulaC16H18ClNS
Molecular Weight291.85 g/mol
Exact Mass291.08
IUPAC Name5-chloro-2-(4-phenylbutylsulfanyl)aniline
SMILESNc1cc(Cl)ccc1SCCCCc1ccccc1
InChIInChI=1S/C16H18ClNS/c17-14-9-10-16(15(18)12-14)19-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12H,4-5,8,11,18H2
InChIKeyAMPHFGUBTWPCTF-UHFFFAOYSA-N
XLogP5.04
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.85
LogP ≤ 55.04
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

5-chloro-2-nonylsulfanylaniline
CID 43129563
2-[2-(4-chlorophenyl)ethylsulfanyl]aniline
CID 101473757
5-chloro-2-[3-(methylamino)propylsulfanyl]aniline
CID 106318307
2-[(2-aminophenyl)methylsulfanyl]-5-chloroaniline
CID 130412250
2-(2-amino-4-chlorophenyl)sulfanyl-N-benzylacetamide
CID 28973867
5-chloro-2-ethylsulfanylaniline;hydrochloride
CID 17381710
3-chloro-2-(3-phenylpropylsulfanyl)aniline
CID 43304466
4-methoxy-2-(3-phenylpropylsulfanyl)aniline
CID 79519157
3-(2-amino-4-chlorophenyl)sulfanyl-2-phenylpropanoic acid
CID 64565605
2-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoic acid
CID 61319450
1-(2-amino-4-chlorophenyl)-3-phenylpropan-1-ol
CID 64916015
4-(2-amino-4-chlorophenyl)sulfanyl-2,2-dimethylbutanenitrile
CID 65253182

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4-phenylbutylsulfanyl)aniline?
The IUPAC name of 5-chloro-2-(4-phenylbutylsulfanyl)aniline (CID 114333786) is 5-chloro-2-(4-phenylbutylsulfanyl)aniline.
What is the SMILES notation for 5-chloro-2-(4-phenylbutylsulfanyl)aniline?
The canonical SMILES for 5-chloro-2-(4-phenylbutylsulfanyl)aniline is Nc1cc(Cl)ccc1SCCCCc1ccccc1.
What is the InChIKey of 5-chloro-2-(4-phenylbutylsulfanyl)aniline?
The InChIKey is AMPHFGUBTWPCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNS/c17-14-9-10-16(15(18)12-14)19-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12H,4-5,8,11,18H2.
What are the key properties of 5-chloro-2-(4-phenylbutylsulfanyl)aniline?
5-chloro-2-(4-phenylbutylsulfanyl)aniline has a molecular weight of 291.85 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-phenylbutylsulfanyl)aniline is sourced from PubChem (CID 114333786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).