(3aR,5R,6aS)-6-fluoro-2,2-dimethyl-5-(2-methylsulfanylethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C10H17FO3S — CID 145161649

IUPAC(3aR,5R,6aS)-6-fluoro-2,2-dimethyl-5-(2-methylsulfanylethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCSCC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2C1F
InChIInChI=1S/C10H17FO3S/c1-10(2)13-8-7(11)6(4-5-15-3)12-9(8)14-10/h6-9H,4-5H2,1-3H3/t6-,7?,8-,9-/m1/s1
InChIKeyIWRGOJJHWNVYOA-CWWFFFCGSA-N
MW236.31 g/mol
LogP1.95
Rot. Bonds3

About (3aR,5R,6aS)-6-fluoro-2,2-dimethyl-5-(2-methylsulfanylethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(3aR,5R,6aS)-6-fluoro-2,2-dimethyl-5-(2-methylsulfanylethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 145161649) has the molecular formula C10H17FO3S and a molecular weight of 236.31 g/mol. Its IUPAC name is (3aR,5R,6aS)-6-fluoro-2,2-dimethyl-5-(2-methylsulfanylethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6aS)-6-fluoro-2,2-dimethyl-5-(2-methylsulfanylethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID145161649
Molecular FormulaC10H17FO3S
Molecular Weight236.31 g/mol
Exact Mass236.09
IUPAC Name(3aR,5R,6aS)-6-fluoro-2,2-dimethyl-5-(2-methylsulfanylethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCSCC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2C1F
InChIInChI=1S/C10H17FO3S/c1-10(2)13-8-7(11)6(4-5-15-3)12-9(8)14-10/h6-9H,4-5H2,1-3H3/t6-,7?,8-,9-/m1/s1
InChIKeyIWRGOJJHWNVYOA-CWWFFFCGSA-N
XLogP1.95
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,5R,6aS)-6-fluoro-2,2-dimethyl-5-(2-methylsulfanylethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole with MolForge

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Related Compounds

(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-6-(trifluoromethylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 100968137
(3aR,5S,6R,6aS)-6-fluoro-2,2-dimethyl-5-[(2S)-thiiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 10878672
(3aR,5S,6R,6aS)-6-fluoro-2,2-dimethyl-5-(thiiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 15450635
(3aR,6S,6aS)-6-(2-fluoroethylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 53684814
(3aR,5S,6aS)-6-fluoro-2,2-dimethyl-5-(thiiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 54334987
(3aR,5R,6R,6aS)-6-fluoro-2,2-dimethyl-5-[(2S)-thiiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 58320962
2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanethiol
CID 122599528
(3aR,5S,6R,6aS)-6-fluoro-2,2-dimethyl-5-[(2R)-thiiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 134352279
[(2R)-2-[(3aR,5S,6R,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetylsulfanylethyl] acetate
CID 11034616
[(2R)-2-[(3aR,5S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetylsulfanylethyl] acetate
CID 75412225
[(2R)-2-[(3aR,5S,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetylsulfanylethyl] acetate
CID 97359067
(3aR,5R,6R,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 100968136

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6aS)-6-fluoro-2,2-dimethyl-5-(2-methylsulfanylethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6aS)-6-fluoro-2,2-dimethyl-5-(2-methylsulfanylethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 145161649) is (3aR,5R,6aS)-6-fluoro-2,2-dimethyl-5-(2-methylsulfanylethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5R,6aS)-6-fluoro-2,2-dimethyl-5-(2-methylsulfanylethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6aS)-6-fluoro-2,2-dimethyl-5-(2-methylsulfanylethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CSCC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2C1F.
What is the InChIKey of (3aR,5R,6aS)-6-fluoro-2,2-dimethyl-5-(2-methylsulfanylethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is IWRGOJJHWNVYOA-CWWFFFCGSA-N. The full InChI is InChI=1S/C10H17FO3S/c1-10(2)13-8-7(11)6(4-5-15-3)12-9(8)14-10/h6-9H,4-5H2,1-3H3/t6-,7?,8-,9-/m1/s1.
What are the key properties of (3aR,5R,6aS)-6-fluoro-2,2-dimethyl-5-(2-methylsulfanylethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6aS)-6-fluoro-2,2-dimethyl-5-(2-methylsulfanylethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 236.31 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6aS)-6-fluoro-2,2-dimethyl-5-(2-methylsulfanylethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 145161649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).