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

C17H24ClNS — CID 117494593

IUPAC[1-[3-chloro-4-(thiolan-3-yl)phenyl]cyclohexyl]methanamine
SMILESNCC1(c2ccc(C3CCSC3)c(Cl)c2)CCCCC1
InChIInChI=1S/C17H24ClNS/c18-16-10-14(17(12-19)7-2-1-3-8-17)4-5-15(16)13-6-9-20-11-13/h4-5,10,13H,1-3,6-9,11-12,19H2
InChIKeyQEFXSTPKOVJSDH-UHFFFAOYSA-N
MW309.91 g/mol
LogP4.72
Rot. Bonds3

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

[1-[3-chloro-4-(thiolan-3-yl)phenyl]cyclohexyl]methanamine (PubChem CID 117494593) has the molecular formula C17H24ClNS and a molecular weight of 309.91 g/mol. Its IUPAC name is [1-[3-chloro-4-(thiolan-3-yl)phenyl]cyclohexyl]methanamine.

Molecular Properties

Compound Name[1-[3-chloro-4-(thiolan-3-yl)phenyl]cyclohexyl]methanamine
PubChem CID117494593
Molecular FormulaC17H24ClNS
Molecular Weight309.91 g/mol
Exact Mass309.13
IUPAC Name[1-[3-chloro-4-(thiolan-3-yl)phenyl]cyclohexyl]methanamine
SMILESNCC1(c2ccc(C3CCSC3)c(Cl)c2)CCCCC1
InChIInChI=1S/C17H24ClNS/c18-16-10-14(17(12-19)7-2-1-3-8-17)4-5-15(16)13-6-9-20-11-13/h4-5,10,13H,1-3,6-9,11-12,19H2
InChIKeyQEFXSTPKOVJSDH-UHFFFAOYSA-N
XLogP4.72
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.91
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[1-[3-chloro-4-(thiolan-3-yl)phenyl]cyclobutyl]methanamine
CID 117452868
[1-[3-chloro-4-(thietan-3-yloxy)phenyl]cyclohexyl]methanamine
CID 117496547
[1-(3-chloro-4-methylphenyl)cyclohexyl]methanamine
CID 83824553
[1-[4-(thiolan-3-yloxy)phenyl]cyclohexyl]methanamine
CID 117470986
[1-(3-chloro-4-methoxyphenyl)cyclohexyl]methanamine
CID 82499570
[1-(4-chlorophenyl)cycloheptyl]methanamine
CID 28937852
1-(3-chloro-4-cyclopropylphenyl)cyclopentan-1-amine
CID 117344068
[1-(3-chloro-4-fluorophenyl)cyclobutyl]methanamine
CID 117304698
5-[1-(aminomethyl)cyclopentyl]-2-chlorophenol
CID 84790699
1-[3-chloro-4-(thiolan-3-yl)phenyl]ethanone
CID 84702269
[1-(3-chloro-4-ethoxyphenyl)cyclopentyl]methanamine
CID 82499574
1-[3-chloro-4-(thiolan-3-yl)phenyl]propan-2-ol
CID 117395491

Frequently Asked Questions

What is the IUPAC name of [1-[3-chloro-4-(thiolan-3-yl)phenyl]cyclohexyl]methanamine?
The IUPAC name of [1-[3-chloro-4-(thiolan-3-yl)phenyl]cyclohexyl]methanamine (CID 117494593) is [1-[3-chloro-4-(thiolan-3-yl)phenyl]cyclohexyl]methanamine.
What is the SMILES notation for [1-[3-chloro-4-(thiolan-3-yl)phenyl]cyclohexyl]methanamine?
The canonical SMILES for [1-[3-chloro-4-(thiolan-3-yl)phenyl]cyclohexyl]methanamine is NCC1(c2ccc(C3CCSC3)c(Cl)c2)CCCCC1.
What is the InChIKey of [1-[3-chloro-4-(thiolan-3-yl)phenyl]cyclohexyl]methanamine?
The InChIKey is QEFXSTPKOVJSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNS/c18-16-10-14(17(12-19)7-2-1-3-8-17)4-5-15(16)13-6-9-20-11-13/h4-5,10,13H,1-3,6-9,11-12,19H2.
What are the key properties of [1-[3-chloro-4-(thiolan-3-yl)phenyl]cyclohexyl]methanamine?
[1-[3-chloro-4-(thiolan-3-yl)phenyl]cyclohexyl]methanamine has a molecular weight of 309.91 g/mol, XLogP of 4.72, 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]cyclohexyl]methanamine is sourced from PubChem (CID 117494593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).