1-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)sulfinylethanone

C15H11BrO4S — CID 64639499

IUPAC1-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)sulfinylethanone
SMILESO=C(CS(=O)c1ccc(Br)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H11BrO4S/c16-11-2-4-12(5-3-11)21(18)8-13(17)10-1-6-14-15(7-10)20-9-19-14/h1-7H,8-9H2
InChIKeyUGCGYBISEYMVJS-UHFFFAOYSA-N
MW367.22 g/mol
LogP3.17
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)sulfinylethanone

1-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)sulfinylethanone (PubChem CID 64639499) has the molecular formula C15H11BrO4S and a molecular weight of 367.22 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)sulfinylethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)sulfinylethanone
PubChem CID64639499
Molecular FormulaC15H11BrO4S
Molecular Weight367.22 g/mol
Exact Mass365.96
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)sulfinylethanone
SMILESO=C(CS(=O)c1ccc(Br)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H11BrO4S/c16-11-2-4-12(5-3-11)21(18)8-13(17)10-1-6-14-15(7-10)20-9-19-14/h1-7H,8-9H2
InChIKeyUGCGYBISEYMVJS-UHFFFAOYSA-N
XLogP3.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.22
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-[(4-bromophenyl)methoxy]ethanone
CID 82810494
1,3-bis(1,3-benzodioxol-5-yl)propan-1-one
CID 121289567
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7971731
1-(1,3-benzodioxol-5-yl)-2-(6-bromonaphthalen-2-yl)oxyethanone
CID 8022199
4-(1,3-benzodioxol-5-yl)-4-oxobutanethioamide
CID 82083843
N-(1,3-benzodioxol-5-ylmethyl)-5-[(4-bromophenyl)sulfinylmethyl]furan-2-carboxamide
CID 20859539
1-(1,3-benzodioxol-5-yl)-2-[6-(4-bromophenyl)pyridazin-3-yl]sulfanylethanone
CID 51363306
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione
CID 63319607
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone
CID 82112937
N-[2-(4-bromoanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 26537277
2-(4-bromo-2-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 115801790
2-(4-bromophenyl)sulfinyl-1-(5-chlorothiophen-2-yl)ethanone
CID 64640094

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)sulfinylethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)sulfinylethanone (CID 64639499) is 1-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)sulfinylethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)sulfinylethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)sulfinylethanone is O=C(CS(=O)c1ccc(Br)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)sulfinylethanone?
The InChIKey is UGCGYBISEYMVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrO4S/c16-11-2-4-12(5-3-11)21(18)8-13(17)10-1-6-14-15(7-10)20-9-19-14/h1-7H,8-9H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)sulfinylethanone?
1-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)sulfinylethanone has a molecular weight of 367.22 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)sulfinylethanone is sourced from PubChem (CID 64639499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).