(3R)-3-[(1S)-1-(2-methoxyphenyl)ethyl]sulfanyloxolan-2-one

C13H16O3S — CID 96527633

IUPAC(3R)-3-[(1S)-1-(2-methoxyphenyl)ethyl]sulfanyloxolan-2-one
SMILESCOc1ccccc1[C@H](C)S[C@@H]1CCOC1=O
InChIInChI=1S/C13H16O3S/c1-9(17-12-7-8-16-13(12)14)10-5-3-4-6-11(10)15-2/h3-6,9,12H,7-8H2,1-2H3/t9-,12+/m0/s1
InChIKeyMKCIVHIZQVFQRY-JOYOIKCWSA-N
MW252.33 g/mol
LogP2.80
Rot. Bonds4

About (3R)-3-[(1S)-1-(2-methoxyphenyl)ethyl]sulfanyloxolan-2-one

(3R)-3-[(1S)-1-(2-methoxyphenyl)ethyl]sulfanyloxolan-2-one (PubChem CID 96527633) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is (3R)-3-[(1S)-1-(2-methoxyphenyl)ethyl]sulfanyloxolan-2-one.

Molecular Properties

Compound Name(3R)-3-[(1S)-1-(2-methoxyphenyl)ethyl]sulfanyloxolan-2-one
PubChem CID96527633
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name(3R)-3-[(1S)-1-(2-methoxyphenyl)ethyl]sulfanyloxolan-2-one
SMILESCOc1ccccc1[C@H](C)S[C@@H]1CCOC1=O
InChIInChI=1S/C13H16O3S/c1-9(17-12-7-8-16-13(12)14)10-5-3-4-6-11(10)15-2/h3-6,9,12H,7-8H2,1-2H3/t9-,12+/m0/s1
InChIKeyMKCIVHIZQVFQRY-JOYOIKCWSA-N
XLogP2.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1S)-1-(2-methoxyphenyl)ethyl]sulfanyloxolan-2-one?
The IUPAC name of (3R)-3-[(1S)-1-(2-methoxyphenyl)ethyl]sulfanyloxolan-2-one (CID 96527633) is (3R)-3-[(1S)-1-(2-methoxyphenyl)ethyl]sulfanyloxolan-2-one.
What is the SMILES notation for (3R)-3-[(1S)-1-(2-methoxyphenyl)ethyl]sulfanyloxolan-2-one?
The canonical SMILES for (3R)-3-[(1S)-1-(2-methoxyphenyl)ethyl]sulfanyloxolan-2-one is COc1ccccc1[C@H](C)S[C@@H]1CCOC1=O.
What is the InChIKey of (3R)-3-[(1S)-1-(2-methoxyphenyl)ethyl]sulfanyloxolan-2-one?
The InChIKey is MKCIVHIZQVFQRY-JOYOIKCWSA-N. The full InChI is InChI=1S/C13H16O3S/c1-9(17-12-7-8-16-13(12)14)10-5-3-4-6-11(10)15-2/h3-6,9,12H,7-8H2,1-2H3/t9-,12+/m0/s1.
What are the key properties of (3R)-3-[(1S)-1-(2-methoxyphenyl)ethyl]sulfanyloxolan-2-one?
(3R)-3-[(1S)-1-(2-methoxyphenyl)ethyl]sulfanyloxolan-2-one has a molecular weight of 252.33 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1S)-1-(2-methoxyphenyl)ethyl]sulfanyloxolan-2-one is sourced from PubChem (CID 96527633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).