(3S,5S)-3-(2-bromophenyl)sulfanyl-5-methyloxolan-2-one

C11H11BrO2S — CID 94732848

IUPAC(3S,5S)-3-(2-bromophenyl)sulfanyl-5-methyloxolan-2-one
SMILESC[C@H]1C[C@H](Sc2ccccc2Br)C(=O)O1
InChIInChI=1S/C11H11BrO2S/c1-7-6-10(11(13)14-7)15-9-5-3-2-4-8(9)12/h2-5,7,10H,6H2,1H3/t7-,10-/m0/s1
InChIKeyAUJLLBBXFGHTKE-XVKPBYJWSA-N
MW287.18 g/mol
LogP3.25
Rot. Bonds2

About (3S,5S)-3-(2-bromophenyl)sulfanyl-5-methyloxolan-2-one

(3S,5S)-3-(2-bromophenyl)sulfanyl-5-methyloxolan-2-one (PubChem CID 94732848) has the molecular formula C11H11BrO2S and a molecular weight of 287.18 g/mol. Its IUPAC name is (3S,5S)-3-(2-bromophenyl)sulfanyl-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-3-(2-bromophenyl)sulfanyl-5-methyloxolan-2-one
PubChem CID94732848
Molecular FormulaC11H11BrO2S
Molecular Weight287.18 g/mol
Exact Mass285.97
IUPAC Name(3S,5S)-3-(2-bromophenyl)sulfanyl-5-methyloxolan-2-one
SMILESC[C@H]1C[C@H](Sc2ccccc2Br)C(=O)O1
InChIInChI=1S/C11H11BrO2S/c1-7-6-10(11(13)14-7)15-9-5-3-2-4-8(9)12/h2-5,7,10H,6H2,1H3/t7-,10-/m0/s1
InChIKeyAUJLLBBXFGHTKE-XVKPBYJWSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.18
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-(2-bromophenyl)sulfanyl-5-methyloxolan-2-one?
The IUPAC name of (3S,5S)-3-(2-bromophenyl)sulfanyl-5-methyloxolan-2-one (CID 94732848) is (3S,5S)-3-(2-bromophenyl)sulfanyl-5-methyloxolan-2-one.
What is the SMILES notation for (3S,5S)-3-(2-bromophenyl)sulfanyl-5-methyloxolan-2-one?
The canonical SMILES for (3S,5S)-3-(2-bromophenyl)sulfanyl-5-methyloxolan-2-one is C[C@H]1C[C@H](Sc2ccccc2Br)C(=O)O1.
What is the InChIKey of (3S,5S)-3-(2-bromophenyl)sulfanyl-5-methyloxolan-2-one?
The InChIKey is AUJLLBBXFGHTKE-XVKPBYJWSA-N. The full InChI is InChI=1S/C11H11BrO2S/c1-7-6-10(11(13)14-7)15-9-5-3-2-4-8(9)12/h2-5,7,10H,6H2,1H3/t7-,10-/m0/s1.
What are the key properties of (3S,5S)-3-(2-bromophenyl)sulfanyl-5-methyloxolan-2-one?
(3S,5S)-3-(2-bromophenyl)sulfanyl-5-methyloxolan-2-one has a molecular weight of 287.18 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-(2-bromophenyl)sulfanyl-5-methyloxolan-2-one is sourced from PubChem (CID 94732848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).