[1-(4-chlorophenyl)sulfanyl-3,3-dimethylcyclobutyl]methanamine

C13H18ClNS — CID 66143561

IUPAC[1-(4-chlorophenyl)sulfanyl-3,3-dimethylcyclobutyl]methanamine
SMILESCC1(C)CC(CN)(Sc2ccc(Cl)cc2)C1
InChIInChI=1S/C13H18ClNS/c1-12(2)7-13(8-12,9-15)16-11-5-3-10(14)4-6-11/h3-6H,7-9,15H2,1-2H3
InChIKeyMODAZBCXPBHSCW-UHFFFAOYSA-N
MW255.81 g/mol
LogP3.95
Rot. Bonds3

About [1-(4-chlorophenyl)sulfanyl-3,3-dimethylcyclobutyl]methanamine

[1-(4-chlorophenyl)sulfanyl-3,3-dimethylcyclobutyl]methanamine (PubChem CID 66143561) has the molecular formula C13H18ClNS and a molecular weight of 255.81 g/mol. Its IUPAC name is [1-(4-chlorophenyl)sulfanyl-3,3-dimethylcyclobutyl]methanamine.

Molecular Properties

Compound Name[1-(4-chlorophenyl)sulfanyl-3,3-dimethylcyclobutyl]methanamine
PubChem CID66143561
Molecular FormulaC13H18ClNS
Molecular Weight255.81 g/mol
Exact Mass255.08
IUPAC Name[1-(4-chlorophenyl)sulfanyl-3,3-dimethylcyclobutyl]methanamine
SMILESCC1(C)CC(CN)(Sc2ccc(Cl)cc2)C1
InChIInChI=1S/C13H18ClNS/c1-12(2)7-13(8-12,9-15)16-11-5-3-10(14)4-6-11/h3-6H,7-9,15H2,1-2H3
InChIKeyMODAZBCXPBHSCW-UHFFFAOYSA-N
XLogP3.95
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.81
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)sulfanyl-3,3-dimethylcyclobutyl]methanamine?
The IUPAC name of [1-(4-chlorophenyl)sulfanyl-3,3-dimethylcyclobutyl]methanamine (CID 66143561) is [1-(4-chlorophenyl)sulfanyl-3,3-dimethylcyclobutyl]methanamine.
What is the SMILES notation for [1-(4-chlorophenyl)sulfanyl-3,3-dimethylcyclobutyl]methanamine?
The canonical SMILES for [1-(4-chlorophenyl)sulfanyl-3,3-dimethylcyclobutyl]methanamine is CC1(C)CC(CN)(Sc2ccc(Cl)cc2)C1.
What is the InChIKey of [1-(4-chlorophenyl)sulfanyl-3,3-dimethylcyclobutyl]methanamine?
The InChIKey is MODAZBCXPBHSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNS/c1-12(2)7-13(8-12,9-15)16-11-5-3-10(14)4-6-11/h3-6H,7-9,15H2,1-2H3.
What are the key properties of [1-(4-chlorophenyl)sulfanyl-3,3-dimethylcyclobutyl]methanamine?
[1-(4-chlorophenyl)sulfanyl-3,3-dimethylcyclobutyl]methanamine has a molecular weight of 255.81 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)sulfanyl-3,3-dimethylcyclobutyl]methanamine is sourced from PubChem (CID 66143561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).