(3aS,4S,6S)-2,2-dimethyl-4-sulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde

C8H12O4S — CID 129014639

IUPAC(3aS,4S,6S)-2,2-dimethyl-4-sulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde
SMILESCC1(C)OC2[C@@H](C=O)O[C@@H](S)[C@H]2O1
InChIInChI=1S/C8H12O4S/c1-8(2)11-5-4(3-9)10-7(13)6(5)12-8/h3-7,13H,1-2H3/t4-,5?,6+,7+/m1/s1
InChIKeyAPNDALDSAVDNAH-FYHJMYJVSA-N
MW204.25 g/mol
LogP0.36
Rot. Bonds1

About (3aS,4S,6S)-2,2-dimethyl-4-sulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde

(3aS,4S,6S)-2,2-dimethyl-4-sulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde (PubChem CID 129014639) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is (3aS,4S,6S)-2,2-dimethyl-4-sulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde.

Molecular Properties

Compound Name(3aS,4S,6S)-2,2-dimethyl-4-sulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde
PubChem CID129014639
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Name(3aS,4S,6S)-2,2-dimethyl-4-sulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde
SMILESCC1(C)OC2[C@@H](C=O)O[C@@H](S)[C@H]2O1
InChIInChI=1S/C8H12O4S/c1-8(2)11-5-4(3-9)10-7(13)6(5)12-8/h3-7,13H,1-2H3/t4-,5?,6+,7+/m1/s1
InChIKeyAPNDALDSAVDNAH-FYHJMYJVSA-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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6S)-2,2-dimethyl-4-sulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde?
The IUPAC name of (3aS,4S,6S)-2,2-dimethyl-4-sulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde (CID 129014639) is (3aS,4S,6S)-2,2-dimethyl-4-sulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde.
What is the SMILES notation for (3aS,4S,6S)-2,2-dimethyl-4-sulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde?
The canonical SMILES for (3aS,4S,6S)-2,2-dimethyl-4-sulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde is CC1(C)OC2[C@@H](C=O)O[C@@H](S)[C@H]2O1.
What is the InChIKey of (3aS,4S,6S)-2,2-dimethyl-4-sulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde?
The InChIKey is APNDALDSAVDNAH-FYHJMYJVSA-N. The full InChI is InChI=1S/C8H12O4S/c1-8(2)11-5-4(3-9)10-7(13)6(5)12-8/h3-7,13H,1-2H3/t4-,5?,6+,7+/m1/s1.
What are the key properties of (3aS,4S,6S)-2,2-dimethyl-4-sulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde?
(3aS,4S,6S)-2,2-dimethyl-4-sulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde 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 (3aS,4S,6S)-2,2-dimethyl-4-sulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde is sourced from PubChem (CID 129014639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).