(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

C9H14O4S — CID 54539125

IUPAC(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
SMILESCC1(C)O[C@H]2O[C@H]([C@H]3CS3)[C@H](O)[C@H]2O1
InChIInChI=1S/C9H14O4S/c1-9(2)12-7-5(10)6(4-3-14-4)11-8(7)13-9/h4-8,10H,3H2,1-2H3/t4-,5+,6-,7-,8-/m1/s1
InChIKeyZBWORIXQRDHVRT-OZRXBMAMSA-N
MW218.27 g/mol
LogP0.34
Rot. Bonds1

About (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

(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 (PubChem CID 54539125) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54539125
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name(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
SMILESCC1(C)O[C@H]2O[C@H]([C@H]3CS3)[C@H](O)[C@H]2O1
InChIInChI=1S/C9H14O4S/c1-9(2)12-7-5(10)6(4-3-14-4)11-8(7)13-9/h4-8,10H,3H2,1-2H3/t4-,5+,6-,7-,8-/m1/s1
InChIKeyZBWORIXQRDHVRT-OZRXBMAMSA-N
XLogP0.34
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,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
(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
2,2-Dimethyl-5-(2-sulfinyl-1,3-dithiolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 261141
5-(Ethylsulfanylmethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 295502
1,2-O-(1-Methylethylidene)-4-thiopentofuranose
CID 537466
3-S-Acetyl-1,2-O-isopropylidene-3-thioalphad-allofuranose
CID 6420383
(1R)-1-((3aS,4R,6aR)-2,2-dimethyltetrahydrothieno[3,4-d][1,3]dioxol-4-yl)-ethane-1,2-diol
CID 11096141
(1S)-1-[(3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]ethane-1,2-diol
CID 16735501
1-(2,2-Dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)ethane-1,2-diol
CID 18446723

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@H]2O[C@H]([C@H]3CS3)[C@H](O)[C@H]2O1.
What is the InChIKey of (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?
The InChIKey is ZBWORIXQRDHVRT-OZRXBMAMSA-N. The full InChI is InChI=1S/C9H14O4S/c1-9(2)12-7-5(10)6(4-3-14-4)11-8(7)13-9/h4-8,10H,3H2,1-2H3/t4-,5+,6-,7-,8-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 218.27 g/mol, XLogP of 0.34, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54539125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).