[1-[3-chloro-4-(thiolan-3-yl)phenyl]cyclobutyl]methanamine

C15H20ClNS — CID 117452868

IUPAC[1-[3-chloro-4-(thiolan-3-yl)phenyl]cyclobutyl]methanamine
SMILESNCC1(c2ccc(C3CCSC3)c(Cl)c2)CCC1
InChIInChI=1S/C15H20ClNS/c16-14-8-12(15(10-17)5-1-6-15)2-3-13(14)11-4-7-18-9-11/h2-3,8,11H,1,4-7,9-10,17H2
InChIKeySPTBNTNSHMYYGY-UHFFFAOYSA-N
MW281.85 g/mol
LogP3.94
Rot. Bonds3

About [1-[3-chloro-4-(thiolan-3-yl)phenyl]cyclobutyl]methanamine

[1-[3-chloro-4-(thiolan-3-yl)phenyl]cyclobutyl]methanamine (PubChem CID 117452868) has the molecular formula C15H20ClNS and a molecular weight of 281.85 g/mol. Its IUPAC name is [1-[3-chloro-4-(thiolan-3-yl)phenyl]cyclobutyl]methanamine.

Molecular Properties

Compound Name[1-[3-chloro-4-(thiolan-3-yl)phenyl]cyclobutyl]methanamine
PubChem CID117452868
Molecular FormulaC15H20ClNS
Molecular Weight281.85 g/mol
Exact Mass281.10
IUPAC Name[1-[3-chloro-4-(thiolan-3-yl)phenyl]cyclobutyl]methanamine
SMILESNCC1(c2ccc(C3CCSC3)c(Cl)c2)CCC1
InChIInChI=1S/C15H20ClNS/c16-14-8-12(15(10-17)5-1-6-15)2-3-13(14)11-4-7-18-9-11/h2-3,8,11H,1,4-7,9-10,17H2
InChIKeySPTBNTNSHMYYGY-UHFFFAOYSA-N
XLogP3.94
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.85
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-[3-chloro-4-(thiolan-3-yl)phenyl]cyclobutyl]methanamine?
The IUPAC name of [1-[3-chloro-4-(thiolan-3-yl)phenyl]cyclobutyl]methanamine (CID 117452868) is [1-[3-chloro-4-(thiolan-3-yl)phenyl]cyclobutyl]methanamine.
What is the SMILES notation for [1-[3-chloro-4-(thiolan-3-yl)phenyl]cyclobutyl]methanamine?
The canonical SMILES for [1-[3-chloro-4-(thiolan-3-yl)phenyl]cyclobutyl]methanamine is NCC1(c2ccc(C3CCSC3)c(Cl)c2)CCC1.
What is the InChIKey of [1-[3-chloro-4-(thiolan-3-yl)phenyl]cyclobutyl]methanamine?
The InChIKey is SPTBNTNSHMYYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNS/c16-14-8-12(15(10-17)5-1-6-15)2-3-13(14)11-4-7-18-9-11/h2-3,8,11H,1,4-7,9-10,17H2.
What are the key properties of [1-[3-chloro-4-(thiolan-3-yl)phenyl]cyclobutyl]methanamine?
[1-[3-chloro-4-(thiolan-3-yl)phenyl]cyclobutyl]methanamine has a molecular weight of 281.85 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-chloro-4-(thiolan-3-yl)phenyl]cyclobutyl]methanamine is sourced from PubChem (CID 117452868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).