(4S,5R)-4-ethylsulfanyl-5-[(1R)-1-hydroxyethyl]oxolan-2-one

C8H14O3S — CID 66553644

IUPAC(4S,5R)-4-ethylsulfanyl-5-[(1R)-1-hydroxyethyl]oxolan-2-one
SMILESCCS[C@H]1CC(=O)O[C@@H]1[C@@H](C)O
InChIInChI=1S/C8H14O3S/c1-3-12-6-4-7(10)11-8(6)5(2)9/h5-6,8-9H,3-4H2,1-2H3/t5-,6+,8-/m1/s1
InChIKeyHMMONWVTPOAVHD-GKROBHDKSA-N
MW190.26 g/mol
LogP0.80
Rot. Bonds3

About (4S,5R)-4-ethylsulfanyl-5-[(1R)-1-hydroxyethyl]oxolan-2-one

(4S,5R)-4-ethylsulfanyl-5-[(1R)-1-hydroxyethyl]oxolan-2-one (PubChem CID 66553644) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is (4S,5R)-4-ethylsulfanyl-5-[(1R)-1-hydroxyethyl]oxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-4-ethylsulfanyl-5-[(1R)-1-hydroxyethyl]oxolan-2-one
PubChem CID66553644
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name(4S,5R)-4-ethylsulfanyl-5-[(1R)-1-hydroxyethyl]oxolan-2-one
SMILESCCS[C@H]1CC(=O)O[C@@H]1[C@@H](C)O
InChIInChI=1S/C8H14O3S/c1-3-12-6-4-7(10)11-8(6)5(2)9/h5-6,8-9H,3-4H2,1-2H3/t5-,6+,8-/m1/s1
InChIKeyHMMONWVTPOAVHD-GKROBHDKSA-N
XLogP0.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4S)-4-hydroxythiolan-2-yl]acetic acid
CID 44129609
(3aS,6R,6aS)-6-hydroxy-3a,5,6,6a-tetrahydro-3H-thieno[3,2-b]furan-2-one
CID 10702102
(4-Hydroxythiolan-3-yl) heptanoate
CID 18952919
(4-Hydroxythiolan-3-yl) hexanoate
CID 19734918
ethyl 2-[(2R,3S,4R)-3,4-dihydroxythiolan-2-yl]acetate
CID 10560210
(3R,4R,5S)-5-[(1R)-2,2-bis(ethylsulfanyl)-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-one
CID 10858966
(3S,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-nonylsulfanylethyl]oxolan-2-one
CID 11313234
(3R,4R,5R)-5-[(1S)-2-heptylsulfanyl-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-one
CID 21589207
(3R,4R,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-octylsulfanylethyl]oxolan-2-one
CID 21589208
(3S,4R,5S)-5-[(1S)-2-heptylsulfanyl-1-hydroxyethyl]-3,4-dihydroxyoxolan-2-one
CID 21589209
(3S,4R,5S)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-octylsulfanylethyl]oxolan-2-one
CID 21589210
(2S)-2-[(2S,3R,4R)-3,4-dihydroxy-5-methylsulfanyloxolan-2-yl]-2-hydroxyacetic acid
CID 45093778

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-ethylsulfanyl-5-[(1R)-1-hydroxyethyl]oxolan-2-one?
The IUPAC name of (4S,5R)-4-ethylsulfanyl-5-[(1R)-1-hydroxyethyl]oxolan-2-one (CID 66553644) is (4S,5R)-4-ethylsulfanyl-5-[(1R)-1-hydroxyethyl]oxolan-2-one.
What is the SMILES notation for (4S,5R)-4-ethylsulfanyl-5-[(1R)-1-hydroxyethyl]oxolan-2-one?
The canonical SMILES for (4S,5R)-4-ethylsulfanyl-5-[(1R)-1-hydroxyethyl]oxolan-2-one is CCS[C@H]1CC(=O)O[C@@H]1[C@@H](C)O.
What is the InChIKey of (4S,5R)-4-ethylsulfanyl-5-[(1R)-1-hydroxyethyl]oxolan-2-one?
The InChIKey is HMMONWVTPOAVHD-GKROBHDKSA-N. The full InChI is InChI=1S/C8H14O3S/c1-3-12-6-4-7(10)11-8(6)5(2)9/h5-6,8-9H,3-4H2,1-2H3/t5-,6+,8-/m1/s1.
What are the key properties of (4S,5R)-4-ethylsulfanyl-5-[(1R)-1-hydroxyethyl]oxolan-2-one?
(4S,5R)-4-ethylsulfanyl-5-[(1R)-1-hydroxyethyl]oxolan-2-one has a molecular weight of 190.26 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-ethylsulfanyl-5-[(1R)-1-hydroxyethyl]oxolan-2-one is sourced from PubChem (CID 66553644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).