6a-methyl-4,4-dioxo-5,6-dihydro-3aH-thieno[3,2-d][1,3]oxathiol-2-one

C6H8O4S2 — CID 13407200

IUPAC6a-methyl-4,4-dioxo-5,6-dihydro-3aH-thieno[3,2-d][1,3]oxathiol-2-one
SMILESCC12CCS(=O)(=O)C1OC(=O)S2
InChIInChI=1S/C6H8O4S2/c1-6-2-3-12(8,9)4(6)10-5(7)11-6/h4H,2-3H2,1H3
InChIKeyBEKJJYKTRCSXOW-UHFFFAOYSA-N
MW208.26 g/mol
LogP0.77
Rot. Bonds

About 6a-methyl-4,4-dioxo-5,6-dihydro-3aH-thieno[3,2-d][1,3]oxathiol-2-one

6a-methyl-4,4-dioxo-5,6-dihydro-3aH-thieno[3,2-d][1,3]oxathiol-2-one (PubChem CID 13407200) has the molecular formula C6H8O4S2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 6a-methyl-4,4-dioxo-5,6-dihydro-3aH-thieno[3,2-d][1,3]oxathiol-2-one.

Molecular Properties

Compound Name6a-methyl-4,4-dioxo-5,6-dihydro-3aH-thieno[3,2-d][1,3]oxathiol-2-one
PubChem CID13407200
Molecular FormulaC6H8O4S2
Molecular Weight208.26 g/mol
Exact Mass207.99
IUPAC Name6a-methyl-4,4-dioxo-5,6-dihydro-3aH-thieno[3,2-d][1,3]oxathiol-2-one
SMILESCC12CCS(=O)(=O)C1OC(=O)S2
InChIInChI=1S/C6H8O4S2/c1-6-2-3-12(8,9)4(6)10-5(7)11-6/h4H,2-3H2,1H3
InChIKeyBEKJJYKTRCSXOW-UHFFFAOYSA-N
XLogP0.77
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6a-methyl-4,4-dioxo-5,6-dihydro-3aH-thieno[3,2-d][1,3]oxathiol-2-one with MolForge

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Related Compounds

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CID 72814695
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CID 131851932
(1S,5S)-5-methyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 12628084
2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 58734484
(1R)-2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 129082399
5,5-dimethyl-1,3-oxathiolan-2-one
CID 11344039
(1R,5R,8R)-8-iodo-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-2,7-dione
CID 15499588
(1S,5S,8R)-8-iodo-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-2,7-dione
CID 102214036
(1R,8aS)-1-ethyl-8a-methyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 134905834
3-(cyclohexylmethyl)-4a,8a-dimethyl-5,6,7,8-tetrahydro-4,1λ6,2-benzoxathiazine 1,1-dioxide
CID 147079130
4-(4-methyl-2,2-dioxooxathiolan-4-yl)-8,8-dioxo-1,3,9-trioxa-8λ6-thiaspiro[4.5]decan-2-one
CID 170068385
1,4-dimethyl-5,10-dioxatricyclo[5.3.0.04,8]decane-6,9-dione
CID 3076047

Frequently Asked Questions

What is the IUPAC name of 6a-methyl-4,4-dioxo-5,6-dihydro-3aH-thieno[3,2-d][1,3]oxathiol-2-one?
The IUPAC name of 6a-methyl-4,4-dioxo-5,6-dihydro-3aH-thieno[3,2-d][1,3]oxathiol-2-one (CID 13407200) is 6a-methyl-4,4-dioxo-5,6-dihydro-3aH-thieno[3,2-d][1,3]oxathiol-2-one.
What is the SMILES notation for 6a-methyl-4,4-dioxo-5,6-dihydro-3aH-thieno[3,2-d][1,3]oxathiol-2-one?
The canonical SMILES for 6a-methyl-4,4-dioxo-5,6-dihydro-3aH-thieno[3,2-d][1,3]oxathiol-2-one is CC12CCS(=O)(=O)C1OC(=O)S2.
What is the InChIKey of 6a-methyl-4,4-dioxo-5,6-dihydro-3aH-thieno[3,2-d][1,3]oxathiol-2-one?
The InChIKey is BEKJJYKTRCSXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4S2/c1-6-2-3-12(8,9)4(6)10-5(7)11-6/h4H,2-3H2,1H3.
What are the key properties of 6a-methyl-4,4-dioxo-5,6-dihydro-3aH-thieno[3,2-d][1,3]oxathiol-2-one?
6a-methyl-4,4-dioxo-5,6-dihydro-3aH-thieno[3,2-d][1,3]oxathiol-2-one has a molecular weight of 208.26 g/mol, XLogP of 0.77, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6a-methyl-4,4-dioxo-5,6-dihydro-3aH-thieno[3,2-d][1,3]oxathiol-2-one is sourced from PubChem (CID 13407200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).