(4S)-3-methylsulfonyl-4-propyloxolan-2-one;sulfane

C8H16O4S2 — CID 157237896

IUPAC(4S)-3-methylsulfonyl-4-propyloxolan-2-one;sulfane
SMILESCCC[C@H]1COC(=O)C1S(C)(=O)=O.S
InChIInChI=1S/C8H14O4S.H2S/c1-3-4-6-5-12-8(9)7(6)13(2,10)11;/h6-7H,3-5H2,1-2H3;1H2/t6-,7?;/m0./s1
InChIKeyAUVWJOILEBJELJ-OXIGJRIQSA-N
MW240.35 g/mol
LogP0.49
Rot. Bonds3

About (4S)-3-methylsulfonyl-4-propyloxolan-2-one;sulfane

(4S)-3-methylsulfonyl-4-propyloxolan-2-one;sulfane (PubChem CID 157237896) has the molecular formula C8H16O4S2 and a molecular weight of 240.35 g/mol. Its IUPAC name is (4S)-3-methylsulfonyl-4-propyloxolan-2-one;sulfane.

Molecular Properties

Compound Name(4S)-3-methylsulfonyl-4-propyloxolan-2-one;sulfane
PubChem CID157237896
Molecular FormulaC8H16O4S2
Molecular Weight240.35 g/mol
Exact Mass240.05
IUPAC Name(4S)-3-methylsulfonyl-4-propyloxolan-2-one;sulfane
SMILESCCC[C@H]1COC(=O)C1S(C)(=O)=O.S
InChIInChI=1S/C8H14O4S.H2S/c1-3-4-6-5-12-8(9)7(6)13(2,10)11;/h6-7H,3-5H2,1-2H3;1H2/t6-,7?;/m0./s1
InChIKeyAUVWJOILEBJELJ-OXIGJRIQSA-N
XLogP0.49
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Diethyl 1,1-dioxothiolane-2,5-dicarboxylate
CID 12379700
2-methylpropyl 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 165416229
methyl 2-[(2S)-1,1,3-trioxo-2-propylthiolan-2-yl]acetate
CID 135015792
methyl 2-[(2R)-1,1,3-trioxo-2-propylthiolan-2-yl]acetate
CID 135055432
Methyl 3-(1,1-dioxothiolan-3-yl)-2-fluoropropanoate
CID 105481724
Methyl 3-(4-fluoro-1,1-dioxothiolan-3-yl)propanoate
CID 105530030
methyl 3-[(3R,4S)-4-fluoro-1,1-dioxothiolan-3-yl]propanoate
CID 105531120
methyl 3-[(3S,4S)-4-fluoro-1,1-dioxothiolan-3-yl]propanoate
CID 105531350
Methyl 2-[4-(2-methoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate
CID 5003631
3-Methylsulfonyl-5,5-dipropyloxolan-2-one
CID 85953732
diethyl (2S,5R)-1,1-dioxothiolane-2,5-dicarboxylate
CID 12379701
Methyl 2-ethyl-1,1-dioxothiolane-3-carboxylate
CID 58293922

Frequently Asked Questions

What is the IUPAC name of (4S)-3-methylsulfonyl-4-propyloxolan-2-one;sulfane?
The IUPAC name of (4S)-3-methylsulfonyl-4-propyloxolan-2-one;sulfane (CID 157237896) is (4S)-3-methylsulfonyl-4-propyloxolan-2-one;sulfane.
What is the SMILES notation for (4S)-3-methylsulfonyl-4-propyloxolan-2-one;sulfane?
The canonical SMILES for (4S)-3-methylsulfonyl-4-propyloxolan-2-one;sulfane is CCC[C@H]1COC(=O)C1S(C)(=O)=O.S.
What is the InChIKey of (4S)-3-methylsulfonyl-4-propyloxolan-2-one;sulfane?
The InChIKey is AUVWJOILEBJELJ-OXIGJRIQSA-N. The full InChI is InChI=1S/C8H14O4S.H2S/c1-3-4-6-5-12-8(9)7(6)13(2,10)11;/h6-7H,3-5H2,1-2H3;1H2/t6-,7?;/m0./s1.
What are the key properties of (4S)-3-methylsulfonyl-4-propyloxolan-2-one;sulfane?
(4S)-3-methylsulfonyl-4-propyloxolan-2-one;sulfane has a molecular weight of 240.35 g/mol, XLogP of 0.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-methylsulfonyl-4-propyloxolan-2-one;sulfane is sourced from PubChem (CID 157237896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).