4-(4-chlorophenyl)sulfanyl-N-methylbutan-1-amine

C11H16ClNS — CID 62583689

IUPAC4-(4-chlorophenyl)sulfanyl-N-methylbutan-1-amine
SMILESCNCCCCSc1ccc(Cl)cc1
InChIInChI=1S/C11H16ClNS/c1-13-8-2-3-9-14-11-6-4-10(12)5-7-11/h4-7,13H,2-3,8-9H2,1H3
InChIKeyKIWJZYQQAGEBDY-UHFFFAOYSA-N
MW229.78 g/mol
LogP3.43
Rot. Bonds6

About 4-(4-chlorophenyl)sulfanyl-N-methylbutan-1-amine

4-(4-chlorophenyl)sulfanyl-N-methylbutan-1-amine (PubChem CID 62583689) has the molecular formula C11H16ClNS and a molecular weight of 229.78 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-N-methylbutan-1-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-N-methylbutan-1-amine
PubChem CID62583689
Molecular FormulaC11H16ClNS
Molecular Weight229.78 g/mol
Exact Mass229.07
IUPAC Name4-(4-chlorophenyl)sulfanyl-N-methylbutan-1-amine
SMILESCNCCCCSc1ccc(Cl)cc1
InChIInChI=1S/C11H16ClNS/c1-13-8-2-3-9-14-11-6-4-10(12)5-7-11/h4-7,13H,2-3,8-9H2,1H3
InChIKeyKIWJZYQQAGEBDY-UHFFFAOYSA-N
XLogP3.43
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 ≤ 53.43
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

1-chloro-4-[3-(4-chlorophenyl)sulfanylpropylsulfanyl]benzene
CID 12836424
3-(4-chlorophenyl)sulfanyl-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119431353
4-(4-chlorophenyl)sulfanyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride
CID 119500449
3-(3,4-difluorophenyl)sulfanyl-N-methylpropan-1-amine
CID 61385791
1-chloro-4-(5-chloropentylsulfanyl)benzene
CID 43348477
N-[2-(4-chlorophenyl)sulfanylethyl]hexan-1-amine
CID 60661954
3-(4-chlorophenyl)sulfanylpropan-1-amine;hydrochloride
CID 13018772
N'-[2-(4-chlorophenyl)sulfanylethyl]ethane-1,2-diamine
CID 2299864
5-(4-chlorophenoxy)-N-methylpentan-1-amine
CID 62454431
methyl 7-(4-chlorophenyl)sulfanylheptanoate
CID 10334222
1-[3-(4-chlorophenyl)sulfanylpropylamino]propan-2-ol
CID 2977504
1-chloro-4-[3-(4-ethoxyphenoxy)propylsulfanyl]benzene
CID 2283089

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-methylbutan-1-amine?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-methylbutan-1-amine (CID 62583689) is 4-(4-chlorophenyl)sulfanyl-N-methylbutan-1-amine.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-N-methylbutan-1-amine?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-N-methylbutan-1-amine is CNCCCCSc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-N-methylbutan-1-amine?
The InChIKey is KIWJZYQQAGEBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNS/c1-13-8-2-3-9-14-11-6-4-10(12)5-7-11/h4-7,13H,2-3,8-9H2,1H3.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-N-methylbutan-1-amine?
4-(4-chlorophenyl)sulfanyl-N-methylbutan-1-amine has a molecular weight of 229.78 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-N-methylbutan-1-amine is sourced from PubChem (CID 62583689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).