4-(phenylsulfanylmethyl)azepane

C13H19NS — CID 105478503

IUPAC4-(phenylsulfanylmethyl)azepane
SMILESc1ccc(SCC2CCCNCC2)cc1
InChIInChI=1S/C13H19NS/c1-2-6-13(7-3-1)15-11-12-5-4-9-14-10-8-12/h1-3,6-7,12,14H,4-5,8-11H2
InChIKeyILTOBHDPFGMNKM-UHFFFAOYSA-N
MW221.37 g/mol
LogP3.17
Rot. Bonds3

About 4-(phenylsulfanylmethyl)azepane

4-(phenylsulfanylmethyl)azepane (PubChem CID 105478503) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 4-(phenylsulfanylmethyl)azepane.

Molecular Properties

Compound Name4-(phenylsulfanylmethyl)azepane
PubChem CID105478503
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name4-(phenylsulfanylmethyl)azepane
SMILESc1ccc(SCC2CCCNCC2)cc1
InChIInChI=1S/C13H19NS/c1-2-6-13(7-3-1)15-11-12-5-4-9-14-10-8-12/h1-3,6-7,12,14H,4-5,8-11H2
InChIKeyILTOBHDPFGMNKM-UHFFFAOYSA-N
XLogP3.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

cyclopropylmethylsulfanylbenzene
CID 579222
3-(phenylsulfanylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid
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3-[(4-methylphenyl)sulfanylmethyl]piperidine;hydrochloride
CID 72716539
4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]piperidine
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N-[4-(piperidin-4-ylmethylsulfanyl)phenyl]acetamide
CID 82303870
4-(azepan-4-ylmethylsulfanylmethyl)phenol
CID 115070892
3-(azepan-4-yl)-1-phenylpropan-1-one
CID 142133654
3-(phenylsulfanylmethyl)cyclobutan-1-one
CID 11148227
4-(pyrrolidin-3-ylmethylsulfanyl)pyridine;hydrochloride
CID 71303201
2-chloro-3-(piperidin-4-ylmethylsulfanyl)quinoxaline;hydrochloride
CID 71639828
4-(propan-2-ylsulfanylmethyl)azepane
CID 115070841
cyclobutyl-[4-(phenylsulfanylmethyl)piperidin-1-yl]methanone
CID 110672481

Frequently Asked Questions

What is the IUPAC name of 4-(phenylsulfanylmethyl)azepane?
The IUPAC name of 4-(phenylsulfanylmethyl)azepane (CID 105478503) is 4-(phenylsulfanylmethyl)azepane.
What is the SMILES notation for 4-(phenylsulfanylmethyl)azepane?
The canonical SMILES for 4-(phenylsulfanylmethyl)azepane is c1ccc(SCC2CCCNCC2)cc1.
What is the InChIKey of 4-(phenylsulfanylmethyl)azepane?
The InChIKey is ILTOBHDPFGMNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-2-6-13(7-3-1)15-11-12-5-4-9-14-10-8-12/h1-3,6-7,12,14H,4-5,8-11H2.
What are the key properties of 4-(phenylsulfanylmethyl)azepane?
4-(phenylsulfanylmethyl)azepane has a molecular weight of 221.37 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(phenylsulfanylmethyl)azepane is sourced from PubChem (CID 105478503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).