(3aR,5S,6aS)-6-fluoro-2,2-dimethyl-5-(thiiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C9H13FO3S — CID 54334987

IUPAC(3aR,5S,6aS)-6-fluoro-2,2-dimethyl-5-(thiiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCC1(C)O[C@H]2O[C@H](C3CS3)C(F)[C@H]2O1
InChIInChI=1S/C9H13FO3S/c1-9(2)12-7-5(10)6(4-3-14-4)11-8(7)13-9/h4-8H,3H2,1-2H3/t4?,5?,6-,7-,8-/m1/s1
InChIKeyTUVCZBVHJLCYKR-VWVVONKMSA-N
MW220.26 g/mol
LogP1.32
Rot. Bonds1

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

(3aR,5S,6aS)-6-fluoro-2,2-dimethyl-5-(thiiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 54334987) has the molecular formula C9H13FO3S and a molecular weight of 220.26 g/mol. Its IUPAC name is (3aR,5S,6aS)-6-fluoro-2,2-dimethyl-5-(thiiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5S,6aS)-6-fluoro-2,2-dimethyl-5-(thiiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID54334987
Molecular FormulaC9H13FO3S
Molecular Weight220.26 g/mol
Exact Mass220.06
IUPAC Name(3aR,5S,6aS)-6-fluoro-2,2-dimethyl-5-(thiiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCC1(C)O[C@H]2O[C@H](C3CS3)C(F)[C@H]2O1
InChIInChI=1S/C9H13FO3S/c1-9(2)12-7-5(10)6(4-3-14-4)11-8(7)13-9/h4-8H,3H2,1-2H3/t4?,5?,6-,7-,8-/m1/s1
InChIKeyTUVCZBVHJLCYKR-VWVVONKMSA-N
XLogP1.32
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3aR,5S,6aS)-6-fluoro-2,2-dimethyl-5-(thiiran-2-yl)-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,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
(3aR,5R,6aS)-6-fluoro-2,2-dimethyl-5-(2-methylsulfanylethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 145161649
S-[[(3aR,5S,6R,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl] ethanethioate
CID 101850058
(3aR,5S,6R,6aR)-2,2-dimethyl-5-[(2S)-thiiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 54539125
(3aR,6S,6aS)-4-methoxy-2,2-dimethyl-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 70193180
5,6-Anhydro-1,2-o-(1-methylethylidene)-5-thiohexofuranose
CID 244424

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6aS)-6-fluoro-2,2-dimethyl-5-(thiiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (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) is (3aR,5S,6aS)-6-fluoro-2,2-dimethyl-5-(thiiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5S,6aS)-6-fluoro-2,2-dimethyl-5-(thiiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5S,6aS)-6-fluoro-2,2-dimethyl-5-(thiiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CC1(C)O[C@H]2O[C@H](C3CS3)C(F)[C@H]2O1.
What is the InChIKey of (3aR,5S,6aS)-6-fluoro-2,2-dimethyl-5-(thiiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is TUVCZBVHJLCYKR-VWVVONKMSA-N. The full InChI is InChI=1S/C9H13FO3S/c1-9(2)12-7-5(10)6(4-3-14-4)11-8(7)13-9/h4-8H,3H2,1-2H3/t4?,5?,6-,7-,8-/m1/s1.
What are the key properties of (3aR,5S,6aS)-6-fluoro-2,2-dimethyl-5-(thiiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5S,6aS)-6-fluoro-2,2-dimethyl-5-(thiiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 220.26 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6aS)-6-fluoro-2,2-dimethyl-5-(thiiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 54334987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).