1-(3-bromophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone

C13H15BrO2S — CID 106495053

IUPAC1-(3-bromophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
SMILESO=C(CSCC1CCCO1)c1cccc(Br)c1
InChIInChI=1S/C13H15BrO2S/c14-11-4-1-3-10(7-11)13(15)9-17-8-12-5-2-6-16-12/h1,3-4,7,12H,2,5-6,8-9H2
InChIKeyMMWRBDUHMAKYGM-UHFFFAOYSA-N
MW315.23 g/mol
LogP3.54
Rot. Bonds5

About 1-(3-bromophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone

1-(3-bromophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone (PubChem CID 106495053) has the molecular formula C13H15BrO2S and a molecular weight of 315.23 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
PubChem CID106495053
Molecular FormulaC13H15BrO2S
Molecular Weight315.23 g/mol
Exact Mass314.00
IUPAC Name1-(3-bromophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
SMILESO=C(CSCC1CCCO1)c1cccc(Br)c1
InChIInChI=1S/C13H15BrO2S/c14-11-4-1-3-10(7-11)13(15)9-17-8-12-5-2-6-16-12/h1,3-4,7,12H,2,5-6,8-9H2
InChIKeyMMWRBDUHMAKYGM-UHFFFAOYSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495104
1-(3-bromophenyl)-2-(cyclopentylmethylsulfanyl)ethanone
CID 63119723
[2-(3-bromophenyl)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]azanium
CID 2378983
1-(4-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495101
1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495051
1-(3-bromophenyl)-2-[methyl(oxolan-2-ylmethyl)amino]ethanone
CID 61431815
1-(2,4-dichlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495124
1-(1-benzofuran-2-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495123
1-(3-bromophenyl)-2-cyclohexylsulfanylethanone
CID 60645355
1-(3-bromophenyl)-2-(2-hydroxyethylsulfanyl)ethanone
CID 43219961
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 113221523
1-(3-bromophenyl)-3-(1,3-dioxan-2-yl)propan-1-one
CID 24727811

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone?
The IUPAC name of 1-(3-bromophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone (CID 106495053) is 1-(3-bromophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone.
What is the SMILES notation for 1-(3-bromophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone?
The canonical SMILES for 1-(3-bromophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone is O=C(CSCC1CCCO1)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone?
The InChIKey is MMWRBDUHMAKYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO2S/c14-11-4-1-3-10(7-11)13(15)9-17-8-12-5-2-6-16-12/h1,3-4,7,12H,2,5-6,8-9H2.
What are the key properties of 1-(3-bromophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone?
1-(3-bromophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone has a molecular weight of 315.23 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone is sourced from PubChem (CID 106495053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).