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

C13H18ClNO2S — CID 66145118

IUPAC[1-(4-chlorophenyl)sulfanyl-3,3-dimethoxycyclobutyl]methanamine
SMILESCOC1(OC)CC(CN)(Sc2ccc(Cl)cc2)C1
InChIInChI=1S/C13H18ClNO2S/c1-16-13(17-2)7-12(8-13,9-15)18-11-5-3-10(14)4-6-11/h3-6H,7-9,15H2,1-2H3
InChIKeyWQRKEYQARPXEDI-UHFFFAOYSA-N
MW287.81 g/mol
LogP2.91
Rot. Bonds5

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

[1-(4-chlorophenyl)sulfanyl-3,3-dimethoxycyclobutyl]methanamine (PubChem CID 66145118) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is [1-(4-chlorophenyl)sulfanyl-3,3-dimethoxycyclobutyl]methanamine.

Molecular Properties

Compound Name[1-(4-chlorophenyl)sulfanyl-3,3-dimethoxycyclobutyl]methanamine
PubChem CID66145118
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC Name[1-(4-chlorophenyl)sulfanyl-3,3-dimethoxycyclobutyl]methanamine
SMILESCOC1(OC)CC(CN)(Sc2ccc(Cl)cc2)C1
InChIInChI=1S/C13H18ClNO2S/c1-16-13(17-2)7-12(8-13,9-15)18-11-5-3-10(14)4-6-11/h3-6H,7-9,15H2,1-2H3
InChIKeyWQRKEYQARPXEDI-UHFFFAOYSA-N
XLogP2.91
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)sulfanyl-3,3-dimethoxycyclobutyl]methanamine?
The IUPAC name of [1-(4-chlorophenyl)sulfanyl-3,3-dimethoxycyclobutyl]methanamine (CID 66145118) is [1-(4-chlorophenyl)sulfanyl-3,3-dimethoxycyclobutyl]methanamine.
What is the SMILES notation for [1-(4-chlorophenyl)sulfanyl-3,3-dimethoxycyclobutyl]methanamine?
The canonical SMILES for [1-(4-chlorophenyl)sulfanyl-3,3-dimethoxycyclobutyl]methanamine is COC1(OC)CC(CN)(Sc2ccc(Cl)cc2)C1.
What is the InChIKey of [1-(4-chlorophenyl)sulfanyl-3,3-dimethoxycyclobutyl]methanamine?
The InChIKey is WQRKEYQARPXEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c1-16-13(17-2)7-12(8-13,9-15)18-11-5-3-10(14)4-6-11/h3-6H,7-9,15H2,1-2H3.
What are the key properties of [1-(4-chlorophenyl)sulfanyl-3,3-dimethoxycyclobutyl]methanamine?
[1-(4-chlorophenyl)sulfanyl-3,3-dimethoxycyclobutyl]methanamine has a molecular weight of 287.81 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)sulfanyl-3,3-dimethoxycyclobutyl]methanamine is sourced from PubChem (CID 66145118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).