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

C14H22O6S2 — CID 11187213

IUPACO-[(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
SMILESCSC(=S)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H]1COC(C)(C)O1
InChIInChI=1S/C14H22O6S2/c1-13(2)15-6-7(18-13)8-9(17-12(21)22-5)10-11(16-8)20-14(3,4)19-10/h7-11H,6H2,1-5H3/t7-,8+,9-,10+,11+/m0/s1
InChIKeyABYFQWZWTAVGKO-OGBGREFGSA-N
MW350.46 g/mol
LogP2.05
Rot. Bonds2

About 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

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 (PubChem CID 11187213) has the molecular formula C14H22O6S2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameO-[(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
PubChem CID11187213
Molecular FormulaC14H22O6S2
Molecular Weight350.46 g/mol
Exact Mass350.09
IUPAC NameO-[(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
SMILESCSC(=S)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H]1COC(C)(C)O1
InChIInChI=1S/C14H22O6S2/c1-13(2)15-6-7(18-13)8-9(17-12(21)22-5)10-11(16-8)20-14(3,4)19-10/h7-11H,6H2,1-5H3/t7-,8+,9-,10+,11+/m0/s1
InChIKeyABYFQWZWTAVGKO-OGBGREFGSA-N
XLogP2.05
TPSA55.38 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 ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[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] methanesulfonate
CID 225084
Glucofuranose, 1:2,5:6-di-O-isopropylidene-3-O-methyl-, alpha-D-
CID 206200
Glucofuranose, 1:2,5:6-di-O-isopropylidene-3-O-ethyl-, alpha-D-
CID 211120
Glucofuranose, 1:2,5:6-di-O-isopropylidene-3-O-pentyl-, alpha-D-
CID 3051366
Glucofuranose, 1:2,5:6-di-O-isopropylidene-3-O-propyl-, alpha-D-
CID 3055064
Glucofuranose, 3-O-butyl-1:2,5:6-di-O-isopropylidene-, alpha-D-
CID 3055065
1,2:5,6-Di-O-isopropylidene-3-O-(methylsulfonyl)-alpha-D-glucofuranose
CID 79536
(3aR,5R,6S,6aS)-5-[(4R)-2,2-Dimethyl-1,3-dioxolan-4-yl]-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 9943164
(3aR,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 58388637
[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] propane-1-sulfinate
CID 382424
(3aR,5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 13750041
(3aR,5R,6S,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 23234388

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSC(=S)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H]1COC(C)(C)O1.
What is the InChIKey of 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?
The InChIKey is ABYFQWZWTAVGKO-OGBGREFGSA-N. The full InChI is InChI=1S/C14H22O6S2/c1-13(2)15-6-7(18-13)8-9(17-12(21)22-5)10-11(16-8)20-14(3,4)19-10/h7-11H,6H2,1-5H3/t7-,8+,9-,10+,11+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 350.46 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11187213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).