4-[(4-chlorophenyl)methylsulfanyl]-2,2-dimethylbutan-1-amine

C13H20ClNS — CID 114790761

IUPAC4-[(4-chlorophenyl)methylsulfanyl]-2,2-dimethylbutan-1-amine
SMILESCC(C)(CN)CCSCc1ccc(Cl)cc1
InChIInChI=1S/C13H20ClNS/c1-13(2,10-15)7-8-16-9-11-3-5-12(14)6-4-11/h3-6H,7-10,15H2,1-2H3
InChIKeyQOSSPSFJURXWFS-UHFFFAOYSA-N
MW257.83 g/mol
LogP3.95
Rot. Bonds6

About 4-[(4-chlorophenyl)methylsulfanyl]-2,2-dimethylbutan-1-amine

4-[(4-chlorophenyl)methylsulfanyl]-2,2-dimethylbutan-1-amine (PubChem CID 114790761) has the molecular formula C13H20ClNS and a molecular weight of 257.83 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylsulfanyl]-2,2-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylsulfanyl]-2,2-dimethylbutan-1-amine
PubChem CID114790761
Molecular FormulaC13H20ClNS
Molecular Weight257.83 g/mol
Exact Mass257.10
IUPAC Name4-[(4-chlorophenyl)methylsulfanyl]-2,2-dimethylbutan-1-amine
SMILESCC(C)(CN)CCSCc1ccc(Cl)cc1
InChIInChI=1S/C13H20ClNS/c1-13(2,10-15)7-8-16-9-11-3-5-12(14)6-4-11/h3-6H,7-10,15H2,1-2H3
InChIKeyQOSSPSFJURXWFS-UHFFFAOYSA-N
XLogP3.95
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.83
LogP ≤ 53.95
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

2-[(2-Chlorobenzyl)thio]ethanamine
CID 234909
2-[Bis(4-chlorophenyl)methylsulfanyl]ethanamine
CID 11723014
N-{2-[(4-chlorobenzyl)sulfanyl]ethyl}methanesulfonamide
CID 2284492
2-(2-Chloro-6-fluorobenzylthio)ethylamine
CID 2736553
N-{2-[(4-chlorobenzyl)sulfanyl]-2-methylpropyl}methanesulfonamide
CID 1487278
2-(((4-Chlorophenyl)methyl)sulfanyl)acetonitrile
CID 28958499
1-[Bis(butylsulfanyl)methyl]-4-chlorobenzene
CID 10924682
1-[(Butylsulfanyl)methyl]-4-chlorobenzene
CID 12721163
1-Chloro-4-(propylsulfanylmethyl)benzene
CID 20770579
3-[(2-Chloro-6-fluorophenyl)methylsulfanyl]propan-1-amine
CID 58684446
2-[(4-Chlorobenzyl)sulfanyl]ethyl thiocyanate
CID 224194
2-[(2,6-Dichlorobenzyl)thio]ethylamine
CID 2776989

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-2,2-dimethylbutan-1-amine?
The IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-2,2-dimethylbutan-1-amine (CID 114790761) is 4-[(4-chlorophenyl)methylsulfanyl]-2,2-dimethylbutan-1-amine.
What is the SMILES notation for 4-[(4-chlorophenyl)methylsulfanyl]-2,2-dimethylbutan-1-amine?
The canonical SMILES for 4-[(4-chlorophenyl)methylsulfanyl]-2,2-dimethylbutan-1-amine is CC(C)(CN)CCSCc1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methylsulfanyl]-2,2-dimethylbutan-1-amine?
The InChIKey is QOSSPSFJURXWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNS/c1-13(2,10-15)7-8-16-9-11-3-5-12(14)6-4-11/h3-6H,7-10,15H2,1-2H3.
What are the key properties of 4-[(4-chlorophenyl)methylsulfanyl]-2,2-dimethylbutan-1-amine?
4-[(4-chlorophenyl)methylsulfanyl]-2,2-dimethylbutan-1-amine has a molecular weight of 257.83 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylsulfanyl]-2,2-dimethylbutan-1-amine is sourced from PubChem (CID 114790761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).