2-(4-bromophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)ethanone

C17H17BrO2S — CID 66054282

IUPAC2-(4-bromophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)ethanone
SMILESCC(C)Oc1ccc(C(=O)CSc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H17BrO2S/c1-12(2)20-15-7-3-13(4-8-15)17(19)11-21-16-9-5-14(18)6-10-16/h3-10,12H,11H2,1-2H3
InChIKeyCNSXLIHRWZLWHV-UHFFFAOYSA-N
MW365.29 g/mol
LogP5.21
Rot. Bonds6

About 2-(4-bromophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)ethanone

2-(4-bromophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)ethanone (PubChem CID 66054282) has the molecular formula C17H17BrO2S and a molecular weight of 365.29 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)ethanone.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)ethanone
PubChem CID66054282
Molecular FormulaC17H17BrO2S
Molecular Weight365.29 g/mol
Exact Mass364.01
IUPAC Name2-(4-bromophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)ethanone
SMILESCC(C)Oc1ccc(C(=O)CSc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H17BrO2S/c1-12(2)20-15-7-3-13(4-8-15)17(19)11-21-16-9-5-14(18)6-10-16/h3-10,12H,11H2,1-2H3
InChIKeyCNSXLIHRWZLWHV-UHFFFAOYSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.29
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenyl)sulfanyl-1-(4-tert-butylphenyl)ethanone
CID 60624851
1-bromo-4-(4-propan-2-yloxyphenyl)sulfanylbenzene
CID 137385958
1-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)sulfanylethanone
CID 91880273
1-[4-(difluoromethoxy)phenyl]-2-(4-ethoxyphenyl)sulfanylethanone
CID 55463619
4-[2-(4-bromophenyl)sulfanylacetyl]benzonitrile
CID 2341546
2-(4-bromophenyl)sulfanyl-1-(3-chloro-4-methoxyphenyl)ethanone
CID 43222143
2-(4-chlorophenyl)sulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 43413042
1-(4-bromophenyl)-2-[[4-methyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1021853
N-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 22781193
1-(4-bromophenyl)-2-(3-methylphenyl)sulfanylethanone
CID 63406773
methyl 4-[2-(4-bromophenyl)sulfanylacetyl]oxybenzoate
CID 2677913
1-(4-bromophenyl)-4-(4-methoxyphenyl)sulfanylbutan-1-one
CID 43218855

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)ethanone?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)ethanone (CID 66054282) is 2-(4-bromophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)ethanone.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)ethanone?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)ethanone is CC(C)Oc1ccc(C(=O)CSc2ccc(Br)cc2)cc1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)ethanone?
The InChIKey is CNSXLIHRWZLWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO2S/c1-12(2)20-15-7-3-13(4-8-15)17(19)11-21-16-9-5-14(18)6-10-16/h3-10,12H,11H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)ethanone?
2-(4-bromophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)ethanone has a molecular weight of 365.29 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)ethanone is sourced from PubChem (CID 66054282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).