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

C8H12O4S — CID 91098234

IUPAC(3aR,6aS)-2,2-dimethyl-6-(sulfanylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCC1(C)O[C@@H]2C(CS)OC(=O)[C@@H]2O1
InChIInChI=1S/C8H12O4S/c1-8(2)11-5-4(3-13)10-7(9)6(5)12-8/h4-6,13H,3H2,1-2H3/t4?,5-,6-/m1/s1
InChIKeyNQEMUXDIEIBTEI-YSLANXFLSA-N
MW204.25 g/mol
LogP0.36
Rot. Bonds1

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

(3aR,6aS)-2,2-dimethyl-6-(sulfanylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (PubChem CID 91098234) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is (3aR,6aS)-2,2-dimethyl-6-(sulfanylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aR,6aS)-2,2-dimethyl-6-(sulfanylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
PubChem CID91098234
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Name(3aR,6aS)-2,2-dimethyl-6-(sulfanylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCC1(C)O[C@@H]2C(CS)OC(=O)[C@@H]2O1
InChIInChI=1S/C8H12O4S/c1-8(2)11-5-4(3-13)10-7(9)6(5)12-8/h4-6,13H,3H2,1-2H3/t4?,5-,6-/m1/s1
InChIKeyNQEMUXDIEIBTEI-YSLANXFLSA-N
XLogP0.36
TPSA44.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6S,6aS)-6-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 125494498
(3aR,6aR)-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 134841279
(6S)-6-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 122202871
(3aR,6R,6aR)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 11030289
Methyl 2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylate
CID 58840825
(3aR,6S,6aS)-2,2-dimethyl-6-(sulfanylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 59949386
(3aS,4R,6aR)-2,2-dimethyltetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylic acid methyl ester
CID 69419189
(3aS,4S,6aR)-2,2-dimethyltetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylic acid methyl ester
CID 69420203
2,2,6-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 85373412
6-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,4-dione
CID 123836717
(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

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2,2-dimethyl-6-(sulfanylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The IUPAC name of (3aR,6aS)-2,2-dimethyl-6-(sulfanylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (CID 91098234) is (3aR,6aS)-2,2-dimethyl-6-(sulfanylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.
What is the SMILES notation for (3aR,6aS)-2,2-dimethyl-6-(sulfanylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The canonical SMILES for (3aR,6aS)-2,2-dimethyl-6-(sulfanylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is CC1(C)O[C@@H]2C(CS)OC(=O)[C@@H]2O1.
What is the InChIKey of (3aR,6aS)-2,2-dimethyl-6-(sulfanylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The InChIKey is NQEMUXDIEIBTEI-YSLANXFLSA-N. The full InChI is InChI=1S/C8H12O4S/c1-8(2)11-5-4(3-13)10-7(9)6(5)12-8/h4-6,13H,3H2,1-2H3/t4?,5-,6-/m1/s1.
What are the key properties of (3aR,6aS)-2,2-dimethyl-6-(sulfanylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
(3aR,6aS)-2,2-dimethyl-6-(sulfanylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one has a molecular weight of 204.25 g/mol, XLogP of 0.36, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2,2-dimethyl-6-(sulfanylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is sourced from PubChem (CID 91098234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).