(4R)-4-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-dioxolane-2-thione

C10H14O5S — CID 100965985

IUPAC(4R)-4-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-dioxolane-2-thione
SMILESCC1(C)O[C@H]2O[C@H]([C@H]3COC(=S)O3)C[C@H]2O1
InChIInChI=1S/C10H14O5S/c1-10(2)14-6-3-5(12-8(6)15-10)7-4-11-9(16)13-7/h5-8H,3-4H2,1-2H3/t5-,6+,7+,8+/m0/s1
InChIKeyJRUJGFJXAVZZNJ-LXGUWJNJSA-N
MW246.28 g/mol
LogP0.95
Rot. Bonds1

About (4R)-4-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-dioxolane-2-thione

(4R)-4-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-dioxolane-2-thione (PubChem CID 100965985) has the molecular formula C10H14O5S and a molecular weight of 246.28 g/mol. Its IUPAC name is (4R)-4-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-dioxolane-2-thione.

Molecular Properties

Compound Name(4R)-4-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-dioxolane-2-thione
PubChem CID100965985
Molecular FormulaC10H14O5S
Molecular Weight246.28 g/mol
Exact Mass246.06
IUPAC Name(4R)-4-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-dioxolane-2-thione
SMILESCC1(C)O[C@H]2O[C@H]([C@H]3COC(=S)O3)C[C@H]2O1
InChIInChI=1S/C10H14O5S/c1-10(2)14-6-3-5(12-8(6)15-10)7-4-11-9(16)13-7/h5-8H,3-4H2,1-2H3/t5-,6+,7+,8+/m0/s1
InChIKeyJRUJGFJXAVZZNJ-LXGUWJNJSA-N
XLogP0.95
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

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(3aR,5R,6aR)-5-(furan-3-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
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(3aR,5S,6aR)-2,2-dimethyl-5-[(E)-prop-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11557396
(3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxamide
CID 130765029
(3aR,5S,6aR)-5-[(2R)-1-fluoropropan-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 157100750
(1S,10S,14S,23S)-12,12,25,25-tetramethyl-3,8,11,13,16,21,24,26-octaoxatricyclo[21.3.0.010,14]hexacosane-4,7,17,20-tetrone
CID 101078667
(1R)-1-[(2R,5R)-5-[(3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]oxolan-2-yl]undecan-1-ol
CID 16755942
1-[(3aR,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 163503532
2-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetic acid
CID 71154280
(1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-1-ol
CID 118198785
3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanal
CID 130313443
(4R)-4-[(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-dioxolan-2-one
CID 10634140

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-dioxolane-2-thione?
The IUPAC name of (4R)-4-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-dioxolane-2-thione (CID 100965985) is (4R)-4-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-dioxolane-2-thione.
What is the SMILES notation for (4R)-4-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-dioxolane-2-thione?
The canonical SMILES for (4R)-4-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-dioxolane-2-thione is CC1(C)O[C@H]2O[C@H]([C@H]3COC(=S)O3)C[C@H]2O1.
What is the InChIKey of (4R)-4-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-dioxolane-2-thione?
The InChIKey is JRUJGFJXAVZZNJ-LXGUWJNJSA-N. The full InChI is InChI=1S/C10H14O5S/c1-10(2)14-6-3-5(12-8(6)15-10)7-4-11-9(16)13-7/h5-8H,3-4H2,1-2H3/t5-,6+,7+,8+/m0/s1.
What are the key properties of (4R)-4-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-dioxolane-2-thione?
(4R)-4-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-dioxolane-2-thione has a molecular weight of 246.28 g/mol, XLogP of 0.95, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-dioxolane-2-thione is sourced from PubChem (CID 100965985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).