1-(3-bromophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone

C15H20BrNOS — CID 107456818

IUPAC1-(3-bromophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
SMILESCC1(C)CCN(CC(=O)c2cccc(Br)c2)CCS1
InChIInChI=1S/C15H20BrNOS/c1-15(2)6-7-17(8-9-19-15)11-14(18)12-4-3-5-13(16)10-12/h3-5,10H,6-9,11H2,1-2H3
InChIKeyWPGIKIGBMHKJLH-UHFFFAOYSA-N
MW342.30 g/mol
LogP3.85
Rot. Bonds3

About 1-(3-bromophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone

1-(3-bromophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone (PubChem CID 107456818) has the molecular formula C15H20BrNOS and a molecular weight of 342.30 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
PubChem CID107456818
Molecular FormulaC15H20BrNOS
Molecular Weight342.30 g/mol
Exact Mass341.04
IUPAC Name1-(3-bromophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
SMILESCC1(C)CCN(CC(=O)c2cccc(Br)c2)CCS1
InChIInChI=1S/C15H20BrNOS/c1-15(2)6-7-17(8-9-19-15)11-14(18)12-4-3-5-13(16)10-12/h3-5,10H,6-9,11H2,1-2H3
InChIKeyWPGIKIGBMHKJLH-UHFFFAOYSA-N
XLogP3.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-difluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
CID 107456968
1-(2,3-dihydro-1H-inden-5-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
CID 107456799
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(1H-pyrrol-2-yl)ethanone
CID 107456944
1-(3-bromophenyl)-3-(4,4-dimethylpiperidin-1-yl)propan-1-one
CID 62931132
1-(4-bromophenyl)-4-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-1-one
CID 107456835
1-(3-bromophenyl)-2-(1,3-dihydroisoindol-2-yl)ethanone
CID 55049854
1-(3-bromophenyl)-2-(4-ethoxypiperidin-1-yl)ethanone
CID 61215953
1-(5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
CID 107456966
1-(3-bromophenyl)-2-(1,4-diazepan-1-yl)ethanone
CID 62036990
1-(3-bromophenyl)-3-thiomorpholin-4-ylpropan-1-one
CID 55094321
1-(3-bromophenyl)-2-(2,6-dimethylmorpholin-4-yl)ethanone
CID 43227090
1-(3-bromophenyl)-2-(2-methylmorpholin-4-yl)ethanone
CID 43794567

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone?
The IUPAC name of 1-(3-bromophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone (CID 107456818) is 1-(3-bromophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone.
What is the SMILES notation for 1-(3-bromophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone?
The canonical SMILES for 1-(3-bromophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone is CC1(C)CCN(CC(=O)c2cccc(Br)c2)CCS1.
What is the InChIKey of 1-(3-bromophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone?
The InChIKey is WPGIKIGBMHKJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNOS/c1-15(2)6-7-17(8-9-19-15)11-14(18)12-4-3-5-13(16)10-12/h3-5,10H,6-9,11H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone?
1-(3-bromophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone has a molecular weight of 342.30 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone is sourced from PubChem (CID 107456818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).