1-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(hydroxymethylsulfanyl)ethanol

C10H18O5S — CID 70235946

IUPAC1-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(hydroxymethylsulfanyl)ethanol
SMILESCC1(C)OC2CC(C(O)CSCO)OC2O1
InChIInChI=1S/C10H18O5S/c1-10(2)14-8-3-7(13-9(8)15-10)6(12)4-16-5-11/h6-9,11-12H,3-5H2,1-2H3
InChIKeyWGCGJYDIIDVTDY-UHFFFAOYSA-N
MW250.32 g/mol
LogP0.30
Rot. Bonds4

About 1-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(hydroxymethylsulfanyl)ethanol

1-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(hydroxymethylsulfanyl)ethanol (PubChem CID 70235946) has the molecular formula C10H18O5S and a molecular weight of 250.32 g/mol. Its IUPAC name is 1-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(hydroxymethylsulfanyl)ethanol.

Molecular Properties

Compound Name1-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(hydroxymethylsulfanyl)ethanol
PubChem CID70235946
Molecular FormulaC10H18O5S
Molecular Weight250.32 g/mol
Exact Mass250.09
IUPAC Name1-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(hydroxymethylsulfanyl)ethanol
SMILESCC1(C)OC2CC(C(O)CSCO)OC2O1
InChIInChI=1S/C10H18O5S/c1-10(2)14-8-3-7(13-9(8)15-10)6(12)4-16-5-11/h6-9,11-12H,3-5H2,1-2H3
InChIKeyWGCGJYDIIDVTDY-UHFFFAOYSA-N
XLogP0.30
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(hydroxymethylsulfanyl)ethanol?
The IUPAC name of 1-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(hydroxymethylsulfanyl)ethanol (CID 70235946) is 1-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(hydroxymethylsulfanyl)ethanol.
What is the SMILES notation for 1-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(hydroxymethylsulfanyl)ethanol?
The canonical SMILES for 1-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(hydroxymethylsulfanyl)ethanol is CC1(C)OC2CC(C(O)CSCO)OC2O1.
What is the InChIKey of 1-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(hydroxymethylsulfanyl)ethanol?
The InChIKey is WGCGJYDIIDVTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5S/c1-10(2)14-8-3-7(13-9(8)15-10)6(12)4-16-5-11/h6-9,11-12H,3-5H2,1-2H3.
What are the key properties of 1-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(hydroxymethylsulfanyl)ethanol?
1-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(hydroxymethylsulfanyl)ethanol has a molecular weight of 250.32 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-(hydroxymethylsulfanyl)ethanol is sourced from PubChem (CID 70235946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).