4-methyl-3,5-bis(sulfanylmethyl)oxolan-2-one

C7H12O2S2 — CID 19096332

IUPAC4-methyl-3,5-bis(sulfanylmethyl)oxolan-2-one
SMILESCC1C(CS)OC(=O)C1CS
InChIInChI=1S/C7H12O2S2/c1-4-5(2-10)7(8)9-6(4)3-11/h4-6,10-11H,2-3H2,1H3
InChIKeyKQQITFMEXDIACJ-UHFFFAOYSA-N
MW192.30 g/mol
LogP1.02
Rot. Bonds2

About 4-methyl-3,5-bis(sulfanylmethyl)oxolan-2-one

4-methyl-3,5-bis(sulfanylmethyl)oxolan-2-one (PubChem CID 19096332) has the molecular formula C7H12O2S2 and a molecular weight of 192.30 g/mol. Its IUPAC name is 4-methyl-3,5-bis(sulfanylmethyl)oxolan-2-one.

Molecular Properties

Compound Name4-methyl-3,5-bis(sulfanylmethyl)oxolan-2-one
PubChem CID19096332
Molecular FormulaC7H12O2S2
Molecular Weight192.30 g/mol
Exact Mass192.03
IUPAC Name4-methyl-3,5-bis(sulfanylmethyl)oxolan-2-one
SMILESCC1C(CS)OC(=O)C1CS
InChIInChI=1S/C7H12O2S2/c1-4-5(2-10)7(8)9-6(4)3-11/h4-6,10-11H,2-3H2,1H3
InChIKeyKQQITFMEXDIACJ-UHFFFAOYSA-N
XLogP1.02
TPSA26.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S)-3,4-dimethyl-5-(sulfanylmethyl)oxolan-2-one
CID 134854591
3-Ethanethioyl-5-methyloxolan-2-one
CID 134985857
2-Methyl-7-oxa-3,4-dithiabicyclo[4.2.1]nonan-8-one
CID 18964252
9-Methyl-7-oxa-3,4-dithiabicyclo[4.2.1]nonan-8-one
CID 18964258
4-(1-Mercapto-1-methylethyl)-2-mercaptomethyl-4-butanolide
CID 19378100
3-(Sulfanylmethyl)-5-(1-sulfanylpropan-2-yl)oxolan-2-one
CID 19378119
5-(2-Sulfanylethyl)-3-(sulfanylmethyl)oxolan-2-one
CID 19378142
2,4-Bis(mercaptomethyl)-4-butanolide
CID 19378144
4-Methyl-3-(sulfanylmethyl)-5-(2-sulfanylpropan-2-yl)oxolan-2-one
CID 19378179
4,4-Dimethyl-5-(sulfanylmethyl)oxolan-2-one
CID 20623697
(3R,4S)-4-methyl-3,5-bis(sulfanylmethyl)oxolan-2-one
CID 22850705
(3R,5R)-3,5-bis(sulfanylmethyl)oxolan-2-one
CID 22850706

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3,5-bis(sulfanylmethyl)oxolan-2-one?
The IUPAC name of 4-methyl-3,5-bis(sulfanylmethyl)oxolan-2-one (CID 19096332) is 4-methyl-3,5-bis(sulfanylmethyl)oxolan-2-one.
What is the SMILES notation for 4-methyl-3,5-bis(sulfanylmethyl)oxolan-2-one?
The canonical SMILES for 4-methyl-3,5-bis(sulfanylmethyl)oxolan-2-one is CC1C(CS)OC(=O)C1CS.
What is the InChIKey of 4-methyl-3,5-bis(sulfanylmethyl)oxolan-2-one?
The InChIKey is KQQITFMEXDIACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S2/c1-4-5(2-10)7(8)9-6(4)3-11/h4-6,10-11H,2-3H2,1H3.
What are the key properties of 4-methyl-3,5-bis(sulfanylmethyl)oxolan-2-one?
4-methyl-3,5-bis(sulfanylmethyl)oxolan-2-one has a molecular weight of 192.30 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3,5-bis(sulfanylmethyl)oxolan-2-one is sourced from PubChem (CID 19096332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).