4-(4-chlorophenyl)sulfanyl-2,2-dimethylbutan-1-amine

C12H18ClNS — CID 65248649

IUPAC4-(4-chlorophenyl)sulfanyl-2,2-dimethylbutan-1-amine
SMILESCC(C)(CN)CCSc1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNS/c1-12(2,9-14)7-8-15-11-5-3-10(13)4-6-11/h3-6H,7-9,14H2,1-2H3
InChIKeyPOVDEIVARIOLHZ-UHFFFAOYSA-N
MW243.80 g/mol
LogP3.81
Rot. Bonds5

About 4-(4-chlorophenyl)sulfanyl-2,2-dimethylbutan-1-amine

4-(4-chlorophenyl)sulfanyl-2,2-dimethylbutan-1-amine (PubChem CID 65248649) has the molecular formula C12H18ClNS and a molecular weight of 243.80 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-2,2-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-2,2-dimethylbutan-1-amine
PubChem CID65248649
Molecular FormulaC12H18ClNS
Molecular Weight243.80 g/mol
Exact Mass243.08
IUPAC Name4-(4-chlorophenyl)sulfanyl-2,2-dimethylbutan-1-amine
SMILESCC(C)(CN)CCSc1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNS/c1-12(2,9-14)7-8-15-11-5-3-10(13)4-6-11/h3-6H,7-9,14H2,1-2H3
InChIKeyPOVDEIVARIOLHZ-UHFFFAOYSA-N
XLogP3.81
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.80
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-2,2-dimethylbutan-1-amine?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-2,2-dimethylbutan-1-amine (CID 65248649) is 4-(4-chlorophenyl)sulfanyl-2,2-dimethylbutan-1-amine.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-2,2-dimethylbutan-1-amine?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-2,2-dimethylbutan-1-amine is CC(C)(CN)CCSc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-2,2-dimethylbutan-1-amine?
The InChIKey is POVDEIVARIOLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNS/c1-12(2,9-14)7-8-15-11-5-3-10(13)4-6-11/h3-6H,7-9,14H2,1-2H3.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-2,2-dimethylbutan-1-amine?
4-(4-chlorophenyl)sulfanyl-2,2-dimethylbutan-1-amine has a molecular weight of 243.80 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-2,2-dimethylbutan-1-amine is sourced from PubChem (CID 65248649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).