2-chloro-N-(4-methylsulfanylbutyl)aniline

C11H16ClNS — CID 103087203

IUPAC2-chloro-N-(4-methylsulfanylbutyl)aniline
SMILESCSCCCCNc1ccccc1Cl
InChIInChI=1S/C11H16ClNS/c1-14-9-5-4-8-13-11-7-3-2-6-10(11)12/h2-3,6-7,13H,4-5,8-9H2,1H3
InChIKeyIZZWPEJKAJEFDS-UHFFFAOYSA-N
MW229.78 g/mol
LogP3.90
Rot. Bonds6

About 2-chloro-N-(4-methylsulfanylbutyl)aniline

2-chloro-N-(4-methylsulfanylbutyl)aniline (PubChem CID 103087203) has the molecular formula C11H16ClNS and a molecular weight of 229.78 g/mol. Its IUPAC name is 2-chloro-N-(4-methylsulfanylbutyl)aniline.

Molecular Properties

Compound Name2-chloro-N-(4-methylsulfanylbutyl)aniline
PubChem CID103087203
Molecular FormulaC11H16ClNS
Molecular Weight229.78 g/mol
Exact Mass229.07
IUPAC Name2-chloro-N-(4-methylsulfanylbutyl)aniline
SMILESCSCCCCNc1ccccc1Cl
InChIInChI=1S/C11H16ClNS/c1-14-9-5-4-8-13-11-7-3-2-6-10(11)12/h2-3,6-7,13H,4-5,8-9H2,1H3
InChIKeyIZZWPEJKAJEFDS-UHFFFAOYSA-N
XLogP3.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.78
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine
CID 104834578
3-chloro-2-N,2-N-dimethyl-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine
CID 43739685
2-N-(3-methylsulfanylpropyl)benzene-1,2-diamine
CID 63981409
2-fluoro-N-(3-methylsulfanylpropyl)aniline
CID 28616589
2-bromo-3-methyl-N-(4-methylsulfanylbutyl)aniline
CID 103088274
N-(4-methylsulfanylbutyl)-2-nitroaniline
CID 115637403
2-chloro-N-(4-methylsulfanylbutyl)-5-nitroaniline
CID 103087579
2-chloro-N-(4,4,4-trifluorobutyl)aniline
CID 115513479
2-methoxy-N-(3-methylsulfanylpropyl)aniline
CID 28612222
3-chloro-N-(3-methylsulfanylpropyl)-2-pyrazol-1-ylaniline
CID 54863760
2-(difluoromethylsulfonyl)-N-(5-methylsulfanylpentyl)aniline
CID 104925514
N-(3-methylsulfanylpropyl)-2-piperidin-1-ylaniline
CID 28547630

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-methylsulfanylbutyl)aniline?
The IUPAC name of 2-chloro-N-(4-methylsulfanylbutyl)aniline (CID 103087203) is 2-chloro-N-(4-methylsulfanylbutyl)aniline.
What is the SMILES notation for 2-chloro-N-(4-methylsulfanylbutyl)aniline?
The canonical SMILES for 2-chloro-N-(4-methylsulfanylbutyl)aniline is CSCCCCNc1ccccc1Cl.
What is the InChIKey of 2-chloro-N-(4-methylsulfanylbutyl)aniline?
The InChIKey is IZZWPEJKAJEFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNS/c1-14-9-5-4-8-13-11-7-3-2-6-10(11)12/h2-3,6-7,13H,4-5,8-9H2,1H3.
What are the key properties of 2-chloro-N-(4-methylsulfanylbutyl)aniline?
2-chloro-N-(4-methylsulfanylbutyl)aniline has a molecular weight of 229.78 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-methylsulfanylbutyl)aniline is sourced from PubChem (CID 103087203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).