[(2S,4R)-5-oxo-4-(phenylsulfanylmethyl)oxolan-2-yl]methyl acetate

C14H16O4S — CID 10636473

IUPAC[(2S,4R)-5-oxo-4-(phenylsulfanylmethyl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@H](CSc2ccccc2)C(=O)O1
InChIInChI=1S/C14H16O4S/c1-10(15)17-8-12-7-11(14(16)18-12)9-19-13-5-3-2-4-6-13/h2-6,11-12H,7-9H2,1H3/t11-,12-/m0/s1
InChIKeyLTJIFWDVBSXBIG-RYUDHWBXSA-N
MW280.34 g/mol
LogP2.27
Rot. Bonds5

About [(2S,4R)-5-oxo-4-(phenylsulfanylmethyl)oxolan-2-yl]methyl acetate

[(2S,4R)-5-oxo-4-(phenylsulfanylmethyl)oxolan-2-yl]methyl acetate (PubChem CID 10636473) has the molecular formula C14H16O4S and a molecular weight of 280.34 g/mol. Its IUPAC name is [(2S,4R)-5-oxo-4-(phenylsulfanylmethyl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,4R)-5-oxo-4-(phenylsulfanylmethyl)oxolan-2-yl]methyl acetate
PubChem CID10636473
Molecular FormulaC14H16O4S
Molecular Weight280.34 g/mol
Exact Mass280.08
IUPAC Name[(2S,4R)-5-oxo-4-(phenylsulfanylmethyl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@H](CSc2ccccc2)C(=O)O1
InChIInChI=1S/C14H16O4S/c1-10(15)17-8-12-7-11(14(16)18-12)9-19-13-5-3-2-4-6-13/h2-6,11-12H,7-9H2,1H3/t11-,12-/m0/s1
InChIKeyLTJIFWDVBSXBIG-RYUDHWBXSA-N
XLogP2.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one
CID 44580280
methyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate
CID 11150978
(3S,4R,5R)-5-(2-hydroxyethyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580072
(3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one
CID 44580074
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
(3S,3aR,7aR)-3-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one
CID 44580076
(3S,3aR,8aR)-3-phenylsulfanyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 44580111
2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetic acid
CID 44580728
(3S,4R,5R)-4-(2-hydroxyethyl)-3-phenylsulfanyl-5-propyloxolan-2-one
CID 44580774
(4S,5S)-4-methyl-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-one
CID 11536147
(r,s)-5-p-Tolylsulfanylmethyl-dihydro-furan-2-one
CID 13800925
propionyl(-2)[propionyl(-3)][propionyl(-5)][propionyl(-6)]Glcf(b)-SPh
CID 70024247

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-5-oxo-4-(phenylsulfanylmethyl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,4R)-5-oxo-4-(phenylsulfanylmethyl)oxolan-2-yl]methyl acetate (CID 10636473) is [(2S,4R)-5-oxo-4-(phenylsulfanylmethyl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,4R)-5-oxo-4-(phenylsulfanylmethyl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,4R)-5-oxo-4-(phenylsulfanylmethyl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1C[C@@H](CSc2ccccc2)C(=O)O1.
What is the InChIKey of [(2S,4R)-5-oxo-4-(phenylsulfanylmethyl)oxolan-2-yl]methyl acetate?
The InChIKey is LTJIFWDVBSXBIG-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H16O4S/c1-10(15)17-8-12-7-11(14(16)18-12)9-19-13-5-3-2-4-6-13/h2-6,11-12H,7-9H2,1H3/t11-,12-/m0/s1.
What are the key properties of [(2S,4R)-5-oxo-4-(phenylsulfanylmethyl)oxolan-2-yl]methyl acetate?
[(2S,4R)-5-oxo-4-(phenylsulfanylmethyl)oxolan-2-yl]methyl acetate has a molecular weight of 280.34 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-5-oxo-4-(phenylsulfanylmethyl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 10636473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).