[(3aR,5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]sulfanyl-methylsulfanylmethanone

C14H22O6S2 — CID 134979979

IUPAC[(3aR,5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]sulfanyl-methylsulfanylmethanone
SMILESCSC(=O)S[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C1COC(C)(C)O1
InChIInChI=1S/C14H22O6S2/c1-13(2)16-6-7(18-13)8-10(22-12(15)21-5)9-11(17-8)20-14(3,4)19-9/h7-11H,6H2,1-5H3/t7?,8-,9-,10+,11-/m1/s1
InChIKeyOUNDAXXMGGPLMM-MXWGWFQNSA-N
MW350.46 g/mol
LogP2.60
Rot. Bonds2

About [(3aR,5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]sulfanyl-methylsulfanylmethanone

[(3aR,5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]sulfanyl-methylsulfanylmethanone (PubChem CID 134979979) has the molecular formula C14H22O6S2 and a molecular weight of 350.46 g/mol. Its IUPAC name is [(3aR,5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]sulfanyl-methylsulfanylmethanone.

Molecular Properties

Compound Name[(3aR,5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]sulfanyl-methylsulfanylmethanone
PubChem CID134979979
Molecular FormulaC14H22O6S2
Molecular Weight350.46 g/mol
Exact Mass350.09
IUPAC Name[(3aR,5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]sulfanyl-methylsulfanylmethanone
SMILESCSC(=O)S[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C1COC(C)(C)O1
InChIInChI=1S/C14H22O6S2/c1-13(2)16-6-7(18-13)8-10(22-12(15)21-5)9-11(17-8)20-14(3,4)19-9/h7-11H,6H2,1-5H3/t7?,8-,9-,10+,11-/m1/s1
InChIKeyOUNDAXXMGGPLMM-MXWGWFQNSA-N
XLogP2.60
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3aR,5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]sulfanyl-methylsulfanylmethanone with MolForge

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Related Compounds

O-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methylsulfanylmethanethioate
CID 349858
O-((3aR,5R,6S,6aR)-5-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-6-yl) S-methyl carbonodithioate
CID 11089426
CID 12688239
CID 12688239
[2,2-Dimethyl-5-(2-oxo-1,3-oxathiolan-5-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 302254
3-S-Acetyl-1,2:5,6-di-O-isopropylidene-3-thioalphad-allofuranose
CID 6420437
(3aS,4R,6aR)-4-((4R)-2,2-dimethyl[1,3]dioxolan-4-yl)-2,2-dimethyltetrahydrothieno[3,4-d][1,3]dioxole
CID 10989032
(3aR,4S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
CID 58747726
(3aR,4S,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
CID 58747877
[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]sulfanyl-methylsulfanylmethanone
CID 349857
O-[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methylsulfanylmethanethioate
CID 11187213
S-[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] ethanethioate
CID 101500787
5-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-bis(methylsulfanyl)-1,3-oxathiolane
CID 134870815

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]sulfanyl-methylsulfanylmethanone?
The IUPAC name of [(3aR,5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]sulfanyl-methylsulfanylmethanone (CID 134979979) is [(3aR,5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]sulfanyl-methylsulfanylmethanone.
What is the SMILES notation for [(3aR,5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]sulfanyl-methylsulfanylmethanone?
The canonical SMILES for [(3aR,5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]sulfanyl-methylsulfanylmethanone is CSC(=O)S[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C1COC(C)(C)O1.
What is the InChIKey of [(3aR,5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]sulfanyl-methylsulfanylmethanone?
The InChIKey is OUNDAXXMGGPLMM-MXWGWFQNSA-N. The full InChI is InChI=1S/C14H22O6S2/c1-13(2)16-6-7(18-13)8-10(22-12(15)21-5)9-11(17-8)20-14(3,4)19-9/h7-11H,6H2,1-5H3/t7?,8-,9-,10+,11-/m1/s1.
What are the key properties of [(3aR,5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]sulfanyl-methylsulfanylmethanone?
[(3aR,5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]sulfanyl-methylsulfanylmethanone has a molecular weight of 350.46 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]sulfanyl-methylsulfanylmethanone is sourced from PubChem (CID 134979979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).