1-[2-(benzenesulfinyl)ethyl]azepine

C14H15NOS — CID 21391070

IUPAC1-[2-(benzenesulfinyl)ethyl]azepine
SMILESO=S(CCN1C=CC=CC=C1)c1ccccc1
InChIInChI=1S/C14H15NOS/c16-17(14-8-4-3-5-9-14)13-12-15-10-6-1-2-7-11-15/h1-11H,12-13H2
InChIKeyFERMHEZTZFALOQ-UHFFFAOYSA-N
MW245.35 g/mol
LogP2.69
Rot. Bonds4

About 1-[2-(benzenesulfinyl)ethyl]azepine

1-[2-(benzenesulfinyl)ethyl]azepine (PubChem CID 21391070) has the molecular formula C14H15NOS and a molecular weight of 245.35 g/mol. Its IUPAC name is 1-[2-(benzenesulfinyl)ethyl]azepine.

Molecular Properties

Compound Name1-[2-(benzenesulfinyl)ethyl]azepine
PubChem CID21391070
Molecular FormulaC14H15NOS
Molecular Weight245.35 g/mol
Exact Mass245.09
IUPAC Name1-[2-(benzenesulfinyl)ethyl]azepine
SMILESO=S(CCN1C=CC=CC=C1)c1ccccc1
InChIInChI=1S/C14H15NOS/c16-17(14-8-4-3-5-9-14)13-12-15-10-6-1-2-7-11-15/h1-11H,12-13H2
InChIKeyFERMHEZTZFALOQ-UHFFFAOYSA-N
XLogP2.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2E)-3-(Dimethylamino)-2-(phenylsulfonyl)acrylonitrile
CID 1486994
4-Isothiocyanatobutylsulfinylbenzene
CID 60149024
[(E)-4-isothiocyanatobut-1-enyl]sulfinylbenzene
CID 134216299
4-(benzenesulfonyl)-N,N-dimethylbutan-1-amine
CID 73351203
Pyrrolidine, 1-(2-(phenylsulfinyl)ethyl)-, hydrochloride
CID 3042245
4-(benzenesulfinyl)-N,N-dimethylbutan-1-amine
CID 73357242
N,N-Diethyl-2-(phenylsulfonyl)ethanamine
CID 15579151
N,N-dimethyl-2-(phenylsulfinyl)ethanamine
CID 778848
1H-Azepine, hexahydro-1-(2-(phenylsulfinyl)ethyl)-, hydrochloride
CID 3053263
Allylamine, N,N-dimethyl-3-(phenylthio)-
CID 6434752
n,n-Diethyl-2-(phenylsulfinyl)ethanamine
CID 880114
Pyridine, 1,4-dihydro-1-methyl-4-phenylsulphonylmethenyl-
CID 171384266

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfinyl)ethyl]azepine?
The IUPAC name of 1-[2-(benzenesulfinyl)ethyl]azepine (CID 21391070) is 1-[2-(benzenesulfinyl)ethyl]azepine.
What is the SMILES notation for 1-[2-(benzenesulfinyl)ethyl]azepine?
The canonical SMILES for 1-[2-(benzenesulfinyl)ethyl]azepine is O=S(CCN1C=CC=CC=C1)c1ccccc1.
What is the InChIKey of 1-[2-(benzenesulfinyl)ethyl]azepine?
The InChIKey is FERMHEZTZFALOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NOS/c16-17(14-8-4-3-5-9-14)13-12-15-10-6-1-2-7-11-15/h1-11H,12-13H2.
What are the key properties of 1-[2-(benzenesulfinyl)ethyl]azepine?
1-[2-(benzenesulfinyl)ethyl]azepine has a molecular weight of 245.35 g/mol, XLogP of 2.69, 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]azepine is sourced from PubChem (CID 21391070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).