1-(4-bromophenyl)-4-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-1-one

C17H24BrNOS — CID 107456835

IUPAC1-(4-bromophenyl)-4-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-1-one
SMILESCC1(C)CCN(CCCC(=O)c2ccc(Br)cc2)CCS1
InChIInChI=1S/C17H24BrNOS/c1-17(2)9-11-19(12-13-21-17)10-3-4-16(20)14-5-7-15(18)8-6-14/h5-8H,3-4,9-13H2,1-2H3
InChIKeyLVELMQAOTUHLBM-UHFFFAOYSA-N
MW370.36 g/mol
LogP4.63
Rot. Bonds5

About 1-(4-bromophenyl)-4-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-1-one

1-(4-bromophenyl)-4-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-1-one (PubChem CID 107456835) has the molecular formula C17H24BrNOS and a molecular weight of 370.36 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-1-one
PubChem CID107456835
Molecular FormulaC17H24BrNOS
Molecular Weight370.36 g/mol
Exact Mass369.08
IUPAC Name1-(4-bromophenyl)-4-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-1-one
SMILESCC1(C)CCN(CCCC(=O)c2ccc(Br)cc2)CCS1
InChIInChI=1S/C17H24BrNOS/c1-17(2)9-11-19(12-13-21-17)10-3-4-16(20)14-5-7-15(18)8-6-14/h5-8H,3-4,9-13H2,1-2H3
InChIKeyLVELMQAOTUHLBM-UHFFFAOYSA-N
XLogP4.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)-4-(4,4-dimethylpiperidin-1-yl)butan-1-one
CID 63567923
4-(4-acetylpiperazin-1-yl)-1-(4-bromophenyl)butan-1-one
CID 43229459
4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 2448
1-(4-bromophenyl)-4-(2,2-dimethylpyrrolidin-1-yl)butan-1-one
CID 63217440
4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-butylphenyl)butan-1-one
CID 137444577
4-(4-hydroxy-4-methylpiperidin-1-yl)-1-phenylbutan-1-one
CID 81103900
1-(4-bromophenyl)-4-(3,4-dimethylpiperazin-1-yl)butan-1-one
CID 63610961
1-[4-(4-bromophenyl)-4-oxobutyl]-1,4-diazepan-5-one
CID 63003978
4-butyl-7,7-dimethyl-1,4-thiazepane
CID 130684561
methyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoate
CID 107456463
1-(4-bromophenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-one;ethane
CID 143205011
4-[4-(4-bromobenzoyl)-4-hydroxypiperidin-1-yl]-1-(2-chlorophenyl)butan-1-one
CID 21438455

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-1-one?
The IUPAC name of 1-(4-bromophenyl)-4-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-1-one (CID 107456835) is 1-(4-bromophenyl)-4-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-4-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-4-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-1-one is CC1(C)CCN(CCCC(=O)c2ccc(Br)cc2)CCS1.
What is the InChIKey of 1-(4-bromophenyl)-4-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-1-one?
The InChIKey is LVELMQAOTUHLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNOS/c1-17(2)9-11-19(12-13-21-17)10-3-4-16(20)14-5-7-15(18)8-6-14/h5-8H,3-4,9-13H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-4-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-1-one?
1-(4-bromophenyl)-4-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-1-one has a molecular weight of 370.36 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-1-one is sourced from PubChem (CID 107456835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).