1-[2-(benzenesulfinyl)ethyl]azepane;hydrochloride

C14H22ClNOS — CID 3053263

IUPAC1-[2-(benzenesulfinyl)ethyl]azepane;hydrochloride
SMILESCl.O=S(CCN1CCCCCC1)c1ccccc1
InChIInChI=1S/C14H21NOS.ClH/c16-17(14-8-4-3-5-9-14)13-12-15-10-6-1-2-7-11-15;/h3-5,8-9H,1-2,6-7,10-13H2;1H
InChIKeyKPWWUZKIHLBHFN-UHFFFAOYSA-N
MW287.86 g/mol
LogP3.09
Rot. Bonds4

About 1-[2-(benzenesulfinyl)ethyl]azepane;hydrochloride

1-[2-(benzenesulfinyl)ethyl]azepane;hydrochloride (PubChem CID 3053263) has the molecular formula C14H22ClNOS and a molecular weight of 287.86 g/mol. Its IUPAC name is 1-[2-(benzenesulfinyl)ethyl]azepane;hydrochloride.

Molecular Properties

Compound Name1-[2-(benzenesulfinyl)ethyl]azepane;hydrochloride
PubChem CID3053263
Molecular FormulaC14H22ClNOS
Molecular Weight287.86 g/mol
Exact Mass287.11
IUPAC Name1-[2-(benzenesulfinyl)ethyl]azepane;hydrochloride
SMILESCl.O=S(CCN1CCCCCC1)c1ccccc1
InChIInChI=1S/C14H21NOS.ClH/c16-17(14-8-4-3-5-9-14)13-12-15-10-6-1-2-7-11-15;/h3-5,8-9H,1-2,6-7,10-13H2;1H
InChIKeyKPWWUZKIHLBHFN-UHFFFAOYSA-N
XLogP3.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.86
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[2-[(R)-phenylsulfinyl]ethyl]piperazin-1-yl]-piperidin-1-ylmethanone
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phenyl-[1-[2-[(R)-phenylsulfinyl]ethyl]piperidin-4-yl]methanone
CID 95330711
1-(2-benzhydrylsulfinylethyl)piperidine
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(2S,6R)-2,6-dimethyl-4-[2-[(R)-phenylsulfinyl]ethyl]morpholine
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(3S)-3-(5-methyl-1H-pyrazol-3-yl)-1-[2-[(S)-phenylsulfinyl]ethyl]piperidine
CID 98785277
2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfinyl)ethyl]-3-ethylguanidine
CID 111785001
2-bromo-5-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid
CID 114015206
2-chloro-6-(2-piperidin-1-ylethylsulfinyl)pyridine
CID 110175665
6-(benzenesulfinyl)hexylsulfinylbenzene
CID 15525512
(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-[(R)-phenylsulfinyl]ethyl]piperidine
CID 95346703
2-cyclopropyl-1-methyl-5-[2-[(R)-phenylsulfinyl]ethyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine
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1-(3,3-diphenylpropyl)azepane;hydrochloride
CID 3084164

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfinyl)ethyl]azepane;hydrochloride?
The IUPAC name of 1-[2-(benzenesulfinyl)ethyl]azepane;hydrochloride (CID 3053263) is 1-[2-(benzenesulfinyl)ethyl]azepane;hydrochloride.
What is the SMILES notation for 1-[2-(benzenesulfinyl)ethyl]azepane;hydrochloride?
The canonical SMILES for 1-[2-(benzenesulfinyl)ethyl]azepane;hydrochloride is Cl.O=S(CCN1CCCCCC1)c1ccccc1.
What is the InChIKey of 1-[2-(benzenesulfinyl)ethyl]azepane;hydrochloride?
The InChIKey is KPWWUZKIHLBHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS.ClH/c16-17(14-8-4-3-5-9-14)13-12-15-10-6-1-2-7-11-15;/h3-5,8-9H,1-2,6-7,10-13H2;1H.
What are the key properties of 1-[2-(benzenesulfinyl)ethyl]azepane;hydrochloride?
1-[2-(benzenesulfinyl)ethyl]azepane;hydrochloride has a molecular weight of 287.86 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfinyl)ethyl]azepane;hydrochloride is sourced from PubChem (CID 3053263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).