1-[3-(thietan-3-yl)phenyl]cyclohexan-1-amine

C15H21NS — CID 117372202

IUPAC1-[3-(thietan-3-yl)phenyl]cyclohexan-1-amine
SMILESNC1(c2cccc(C3CSC3)c2)CCCCC1
InChIInChI=1S/C15H21NS/c16-15(7-2-1-3-8-15)14-6-4-5-12(9-14)13-10-17-11-13/h4-6,9,13H,1-3,7-8,10-11,16H2
InChIKeySRAXMCMRVOWBGF-UHFFFAOYSA-N
MW247.41 g/mol
LogP3.64
Rot. Bonds2

About 1-[3-(thietan-3-yl)phenyl]cyclohexan-1-amine

1-[3-(thietan-3-yl)phenyl]cyclohexan-1-amine (PubChem CID 117372202) has the molecular formula C15H21NS and a molecular weight of 247.41 g/mol. Its IUPAC name is 1-[3-(thietan-3-yl)phenyl]cyclohexan-1-amine.

Molecular Properties

Compound Name1-[3-(thietan-3-yl)phenyl]cyclohexan-1-amine
PubChem CID117372202
Molecular FormulaC15H21NS
Molecular Weight247.41 g/mol
Exact Mass247.14
IUPAC Name1-[3-(thietan-3-yl)phenyl]cyclohexan-1-amine
SMILESNC1(c2cccc(C3CSC3)c2)CCCCC1
InChIInChI=1S/C15H21NS/c16-15(7-2-1-3-8-15)14-6-4-5-12(9-14)13-10-17-11-13/h4-6,9,13H,1-3,7-8,10-11,16H2
InChIKeySRAXMCMRVOWBGF-UHFFFAOYSA-N
XLogP3.64
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(thietan-3-yl)phenyl]cyclohexan-1-amine?
The IUPAC name of 1-[3-(thietan-3-yl)phenyl]cyclohexan-1-amine (CID 117372202) is 1-[3-(thietan-3-yl)phenyl]cyclohexan-1-amine.
What is the SMILES notation for 1-[3-(thietan-3-yl)phenyl]cyclohexan-1-amine?
The canonical SMILES for 1-[3-(thietan-3-yl)phenyl]cyclohexan-1-amine is NC1(c2cccc(C3CSC3)c2)CCCCC1.
What is the InChIKey of 1-[3-(thietan-3-yl)phenyl]cyclohexan-1-amine?
The InChIKey is SRAXMCMRVOWBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NS/c16-15(7-2-1-3-8-15)14-6-4-5-12(9-14)13-10-17-11-13/h4-6,9,13H,1-3,7-8,10-11,16H2.
What are the key properties of 1-[3-(thietan-3-yl)phenyl]cyclohexan-1-amine?
1-[3-(thietan-3-yl)phenyl]cyclohexan-1-amine has a molecular weight of 247.41 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(thietan-3-yl)phenyl]cyclohexan-1-amine is sourced from PubChem (CID 117372202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).