1-(3-bromophenyl)-2-(2,3-dihydroxypropylsulfanyl)ethanone

C11H13BrO3S — CID 79670715

IUPAC1-(3-bromophenyl)-2-(2,3-dihydroxypropylsulfanyl)ethanone
SMILESO=C(CSCC(O)CO)c1cccc(Br)c1
InChIInChI=1S/C11H13BrO3S/c12-9-3-1-2-8(4-9)11(15)7-16-6-10(14)5-13/h1-4,10,13-14H,5-7H2
InChIKeyDYJHRNVTLMYUKQ-UHFFFAOYSA-N
MW305.19 g/mol
LogP1.72
Rot. Bonds6

About 1-(3-bromophenyl)-2-(2,3-dihydroxypropylsulfanyl)ethanone

1-(3-bromophenyl)-2-(2,3-dihydroxypropylsulfanyl)ethanone (PubChem CID 79670715) has the molecular formula C11H13BrO3S and a molecular weight of 305.19 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-(2,3-dihydroxypropylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-(2,3-dihydroxypropylsulfanyl)ethanone
PubChem CID79670715
Molecular FormulaC11H13BrO3S
Molecular Weight305.19 g/mol
Exact Mass303.98
IUPAC Name1-(3-bromophenyl)-2-(2,3-dihydroxypropylsulfanyl)ethanone
SMILESO=C(CSCC(O)CO)c1cccc(Br)c1
InChIInChI=1S/C11H13BrO3S/c12-9-3-1-2-8(4-9)11(15)7-16-6-10(14)5-13/h1-4,10,13-14H,5-7H2
InChIKeyDYJHRNVTLMYUKQ-UHFFFAOYSA-N
XLogP1.72
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 43219961
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1-(3-bromophenyl)-2-phenylsulfanylethanone
CID 43413344
1-(3-bromophenyl)-2-tert-butylsulfanylethanone
CID 43218967
1-(3-bromophenyl)-2-iodoethanone
CID 22380807
1-(3-bromophenyl)propan-1-one;ethane
CID 145351715
1-(3-bromophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495053
1-(3-bromophenyl)butan-1-one
CID 18417701
2-(2,3-dihydroxypropylsulfanyl)-1-(furan-2-yl)ethanone
CID 79682024
1-(3-bromophenyl)-2-cyclohexylsulfanylethanone
CID 60645355
3-amino-1-(3-bromophenyl)propan-1-one;hydrochloride
CID 91971197
3-amino-1-(3-bromophenyl)butan-1-one
CID 81462573

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-(2,3-dihydroxypropylsulfanyl)ethanone?
The IUPAC name of 1-(3-bromophenyl)-2-(2,3-dihydroxypropylsulfanyl)ethanone (CID 79670715) is 1-(3-bromophenyl)-2-(2,3-dihydroxypropylsulfanyl)ethanone.
What is the SMILES notation for 1-(3-bromophenyl)-2-(2,3-dihydroxypropylsulfanyl)ethanone?
The canonical SMILES for 1-(3-bromophenyl)-2-(2,3-dihydroxypropylsulfanyl)ethanone is O=C(CSCC(O)CO)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-2-(2,3-dihydroxypropylsulfanyl)ethanone?
The InChIKey is DYJHRNVTLMYUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3S/c12-9-3-1-2-8(4-9)11(15)7-16-6-10(14)5-13/h1-4,10,13-14H,5-7H2.
What are the key properties of 1-(3-bromophenyl)-2-(2,3-dihydroxypropylsulfanyl)ethanone?
1-(3-bromophenyl)-2-(2,3-dihydroxypropylsulfanyl)ethanone has a molecular weight of 305.19 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-(2,3-dihydroxypropylsulfanyl)ethanone is sourced from PubChem (CID 79670715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).