3-sulfanyloxan-4-one

C5H8O2S — CID 57433279

IUPAC3-sulfanyloxan-4-one
SMILESO=C1CCOCC1S
InChIInChI=1S/C5H8O2S/c6-4-1-2-7-3-5(4)8/h5,8H,1-3H2
InChIKeyCYTSRCABFXBRCT-UHFFFAOYSA-N
MW132.18 g/mol
LogP0.27
Rot. Bonds

About 3-sulfanyloxan-4-one

3-sulfanyloxan-4-one (PubChem CID 57433279) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is 3-sulfanyloxan-4-one.

Molecular Properties

Compound Name3-sulfanyloxan-4-one
PubChem CID57433279
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC Name3-sulfanyloxan-4-one
SMILESO=C1CCOCC1S
InChIInChI=1S/C5H8O2S/c6-4-1-2-7-3-5(4)8/h5,8H,1-3H2
InChIKeyCYTSRCABFXBRCT-UHFFFAOYSA-N
XLogP0.27
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.18
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-bromooxan-4-one
CID 22224541
3-[(dimethylamino)methyl]oxan-4-one
CID 15050158
3-isocyanooxan-4-one
CID 155643097
(3R)-3-prop-2-enyloxan-4-one
CID 130367594
(4-oxooxan-3-yl)carbamic acid
CID 77441083
(3R)-3-phenyloxan-4-one
CID 95165340
3-[[butyl(ethyl)amino]methyl]oxan-4-one
CID 103057614
3-methyl-1,4-oxazepan-5-one
CID 55298771
3-[[cyclopropylmethyl(methyl)amino]methyl]oxan-4-one
CID 103057758
3-[[2-(dimethylamino)ethyl-methylamino]methyl]oxan-4-one
CID 103058009
3-(2-propylsulfonylethyl)oxan-4-one
CID 106727100
3-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxan-4-one
CID 103058077

Frequently Asked Questions

What is the IUPAC name of 3-sulfanyloxan-4-one?
The IUPAC name of 3-sulfanyloxan-4-one (CID 57433279) is 3-sulfanyloxan-4-one.
What is the SMILES notation for 3-sulfanyloxan-4-one?
The canonical SMILES for 3-sulfanyloxan-4-one is O=C1CCOCC1S.
What is the InChIKey of 3-sulfanyloxan-4-one?
The InChIKey is CYTSRCABFXBRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S/c6-4-1-2-7-3-5(4)8/h5,8H,1-3H2.
What are the key properties of 3-sulfanyloxan-4-one?
3-sulfanyloxan-4-one has a molecular weight of 132.18 g/mol, XLogP of 0.27, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanyloxan-4-one is sourced from PubChem (CID 57433279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).