(4S,5R)-4,5-dimethyl-3-sulfinyloxolan-2-one

C6H8O3S — CID 11693946

IUPAC(4S,5R)-4,5-dimethyl-3-sulfinyloxolan-2-one
SMILESC[C@@H]1C(=S=O)C(=O)O[C@@H]1C
InChIInChI=1S/C6H8O3S/c1-3-4(2)9-6(7)5(3)10-8/h3-4H,1-2H3/t3-,4+/m0/s1
InChIKeyDRFVIKQTUKOQGG-IUYQGCFVSA-N
MW160.19 g/mol
LogP-0.05
Rot. Bonds

About (4S,5R)-4,5-dimethyl-3-sulfinyloxolan-2-one

(4S,5R)-4,5-dimethyl-3-sulfinyloxolan-2-one (PubChem CID 11693946) has the molecular formula C6H8O3S and a molecular weight of 160.19 g/mol. Its IUPAC name is (4S,5R)-4,5-dimethyl-3-sulfinyloxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-4,5-dimethyl-3-sulfinyloxolan-2-one
PubChem CID11693946
Molecular FormulaC6H8O3S
Molecular Weight160.19 g/mol
Exact Mass160.02
IUPAC Name(4S,5R)-4,5-dimethyl-3-sulfinyloxolan-2-one
SMILESC[C@@H]1C(=S=O)C(=O)O[C@@H]1C
InChIInChI=1S/C6H8O3S/c1-3-4(2)9-6(7)5(3)10-8/h3-4H,1-2H3/t3-,4+/m0/s1
InChIKeyDRFVIKQTUKOQGG-IUYQGCFVSA-N
XLogP-0.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.19
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 12501630
3,6-dimethyl-1,4-dioxane-2,5-dione
CID 7272
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 156591924
(3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone
CID 101423086
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 163835572
5,6-dimethyloxane-2,4-dione
CID 22962073
3,6-dimethyl-1,4-dioxane-2,5-dione;oxirane
CID 87489456
(7R,8R)-2,7,8-trimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one
CID 167261701
4,5-dihydroxy-6-methyloxane-2,3-dione
CID 123619824
2-amino-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one
CID 166506463
(5S,6R)-4-hydroxy-5,6-dimethyl-2-oxo-1-oxa-4λ4-thiacyclohex-3-ene-3-diazonium
CID 136835066
3,4-dihydroxy-2-methyl-2H-furan-5-one
CID 54676244

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4,5-dimethyl-3-sulfinyloxolan-2-one?
The IUPAC name of (4S,5R)-4,5-dimethyl-3-sulfinyloxolan-2-one (CID 11693946) is (4S,5R)-4,5-dimethyl-3-sulfinyloxolan-2-one.
What is the SMILES notation for (4S,5R)-4,5-dimethyl-3-sulfinyloxolan-2-one?
The canonical SMILES for (4S,5R)-4,5-dimethyl-3-sulfinyloxolan-2-one is C[C@@H]1C(=S=O)C(=O)O[C@@H]1C.
What is the InChIKey of (4S,5R)-4,5-dimethyl-3-sulfinyloxolan-2-one?
The InChIKey is DRFVIKQTUKOQGG-IUYQGCFVSA-N. The full InChI is InChI=1S/C6H8O3S/c1-3-4(2)9-6(7)5(3)10-8/h3-4H,1-2H3/t3-,4+/m0/s1.
What are the key properties of (4S,5R)-4,5-dimethyl-3-sulfinyloxolan-2-one?
(4S,5R)-4,5-dimethyl-3-sulfinyloxolan-2-one has a molecular weight of 160.19 g/mol, XLogP of -0.05, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4,5-dimethyl-3-sulfinyloxolan-2-one is sourced from PubChem (CID 11693946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).