2-(2-phenylsulfanylethyl)azepane

C14H21NS — CID 79223210

IUPAC2-(2-phenylsulfanylethyl)azepane
SMILESc1ccc(SCCC2CCCCCN2)cc1
InChIInChI=1S/C14H21NS/c1-4-8-14(9-5-1)16-12-10-13-7-3-2-6-11-15-13/h1,4-5,8-9,13,15H,2-3,6-7,10-12H2
InChIKeyGCWCIIAGVYQIMF-UHFFFAOYSA-N
MW235.40 g/mol
LogP3.70
Rot. Bonds4

About 2-(2-phenylsulfanylethyl)azepane

2-(2-phenylsulfanylethyl)azepane (PubChem CID 79223210) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is 2-(2-phenylsulfanylethyl)azepane.

Molecular Properties

Compound Name2-(2-phenylsulfanylethyl)azepane
PubChem CID79223210
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC Name2-(2-phenylsulfanylethyl)azepane
SMILESc1ccc(SCCC2CCCCCN2)cc1
InChIInChI=1S/C14H21NS/c1-4-8-14(9-5-1)16-12-10-13-7-3-2-6-11-15-13/h1,4-5,8-9,13,15H,2-3,6-7,10-12H2
InChIKeyGCWCIIAGVYQIMF-UHFFFAOYSA-N
XLogP3.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(4-fluorophenyl)sulfanylethyl]piperidine;hydrochloride
CID 72716584
3-(2-pyrrolidin-2-ylethylsulfanyl)phenol
CID 84688729
2-(2-phenylsulfanylethyl)piperazine
CID 69215324
(2S)-2-[2-(2,6-dichlorophenyl)sulfanylethyl]piperidine
CID 97301377
N-(2-phenylsulfanylethyl)-1-piperidin-2-ylpropan-2-amine
CID 79537019
2-(2-pyrrolidin-2-ylethylsulfanyl)phenol
CID 84688727
2-[2-(2-fluorophenyl)sulfanylethyl]pyrrolidine
CID 84690030
1-bromo-2-(2-phenylsulfanylethyl)cycloheptane
CID 79228964
2-[3-(4-bromophenyl)sulfanylpropyl]pyrrolidine
CID 62478365
2-(2-phenylsulfanylethyl)cyclohexan-1-ol
CID 79228950
(4aS,7aS)-6-(2-phenylsulfanylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683198
(1R)-2-[(2R)-azepan-2-yl]-1-phenylethanol
CID 95788130

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylsulfanylethyl)azepane?
The IUPAC name of 2-(2-phenylsulfanylethyl)azepane (CID 79223210) is 2-(2-phenylsulfanylethyl)azepane.
What is the SMILES notation for 2-(2-phenylsulfanylethyl)azepane?
The canonical SMILES for 2-(2-phenylsulfanylethyl)azepane is c1ccc(SCCC2CCCCCN2)cc1.
What is the InChIKey of 2-(2-phenylsulfanylethyl)azepane?
The InChIKey is GCWCIIAGVYQIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS/c1-4-8-14(9-5-1)16-12-10-13-7-3-2-6-11-15-13/h1,4-5,8-9,13,15H,2-3,6-7,10-12H2.
What are the key properties of 2-(2-phenylsulfanylethyl)azepane?
2-(2-phenylsulfanylethyl)azepane has a molecular weight of 235.40 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylsulfanylethyl)azepane is sourced from PubChem (CID 79223210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).