(3aR,6S,6aS)-2,2-dimethyl-6-(sulfanylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;methane

C9H16O4S — CID 160933404

IUPAC(3aR,6S,6aS)-2,2-dimethyl-6-(sulfanylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;methane
SMILESC.CC1(C)O[C@@H]2[C@@H](CS)OC(=O)[C@@H]2O1
InChIInChI=1S/C8H12O4S.CH4/c1-8(2)11-5-4(3-13)10-7(9)6(5)12-8;/h4-6,13H,3H2,1-2H3;1H4/t4-,5-,6-;/m1./s1
InChIKeySTOFVHYYXMTCCU-RWOHWRPJSA-N
MW220.29 g/mol
LogP1.00
Rot. Bonds1

About (3aR,6S,6aS)-2,2-dimethyl-6-(sulfanylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;methane

(3aR,6S,6aS)-2,2-dimethyl-6-(sulfanylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;methane (PubChem CID 160933404) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is (3aR,6S,6aS)-2,2-dimethyl-6-(sulfanylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;methane.

Molecular Properties

Compound Name(3aR,6S,6aS)-2,2-dimethyl-6-(sulfanylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;methane
PubChem CID160933404
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name(3aR,6S,6aS)-2,2-dimethyl-6-(sulfanylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;methane
SMILESC.CC1(C)O[C@@H]2[C@@H](CS)OC(=O)[C@@H]2O1
InChIInChI=1S/C8H12O4S.CH4/c1-8(2)11-5-4(3-13)10-7(9)6(5)12-8;/h4-6,13H,3H2,1-2H3;1H4/t4-,5-,6-;/m1./s1
InChIKeySTOFVHYYXMTCCU-RWOHWRPJSA-N
XLogP1.00
TPSA44.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,6S,6aS)-2,2-dimethyl-6-(sulfanylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;methane with MolForge

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Related Compounds

(3aR,6R,6aR)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 11030289
(3aR,6S,6aS)-2,2-dimethyl-6-(sulfanylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 59949386
2,2,6-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 85373412
(3aR,6aS)-2,2-dimethyl-6-(sulfanylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 91098234
(3aS,4S,6S)-2,2-dimethyl-4-sulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde
CID 129014639
(6S)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 145656931
[(3aR,6S,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 10060466
[(3aR,6R,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 10467089
2,2-dimethyl-6-(sulfanylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 20623991
(3aR,6S,6aR)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 132597080

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aS)-2,2-dimethyl-6-(sulfanylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;methane?
The IUPAC name of (3aR,6S,6aS)-2,2-dimethyl-6-(sulfanylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;methane (CID 160933404) is (3aR,6S,6aS)-2,2-dimethyl-6-(sulfanylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;methane.
What is the SMILES notation for (3aR,6S,6aS)-2,2-dimethyl-6-(sulfanylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;methane?
The canonical SMILES for (3aR,6S,6aS)-2,2-dimethyl-6-(sulfanylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;methane is C.CC1(C)O[C@@H]2[C@@H](CS)OC(=O)[C@@H]2O1.
What is the InChIKey of (3aR,6S,6aS)-2,2-dimethyl-6-(sulfanylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;methane?
The InChIKey is STOFVHYYXMTCCU-RWOHWRPJSA-N. The full InChI is InChI=1S/C8H12O4S.CH4/c1-8(2)11-5-4(3-13)10-7(9)6(5)12-8;/h4-6,13H,3H2,1-2H3;1H4/t4-,5-,6-;/m1./s1.
What are the key properties of (3aR,6S,6aS)-2,2-dimethyl-6-(sulfanylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;methane?
(3aR,6S,6aS)-2,2-dimethyl-6-(sulfanylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;methane has a molecular weight of 220.29 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS)-2,2-dimethyl-6-(sulfanylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;methane is sourced from PubChem (CID 160933404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).