2,2-dimethyl-5-(sulfanylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

C8H14O4S — CID 18533950

IUPAC2,2-dimethyl-5-(sulfanylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)OC2OC(CS)C(O)C2O1
InChIInChI=1S/C8H14O4S/c1-8(2)11-6-5(9)4(3-13)10-7(6)12-8/h4-7,9,13H,3H2,1-2H3
InChIKeyBZCVUCMLLLLDKJ-UHFFFAOYSA-N
MW206.26 g/mol
LogP0.15
Rot. Bonds1

About 2,2-dimethyl-5-(sulfanylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

2,2-dimethyl-5-(sulfanylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (PubChem CID 18533950) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is 2,2-dimethyl-5-(sulfanylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name2,2-dimethyl-5-(sulfanylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
PubChem CID18533950
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name2,2-dimethyl-5-(sulfanylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)OC2OC(CS)C(O)C2O1
InChIInChI=1S/C8H14O4S/c1-8(2)11-6-5(9)4(3-13)10-7(6)12-8/h4-7,9,13H,3H2,1-2H3
InChIKeyBZCVUCMLLLLDKJ-UHFFFAOYSA-N
XLogP0.15
TPSA47.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(sulfanylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of 2,2-dimethyl-5-(sulfanylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (CID 18533950) is 2,2-dimethyl-5-(sulfanylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for 2,2-dimethyl-5-(sulfanylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for 2,2-dimethyl-5-(sulfanylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is CC1(C)OC2OC(CS)C(O)C2O1.
What is the InChIKey of 2,2-dimethyl-5-(sulfanylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The InChIKey is BZCVUCMLLLLDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-8(2)11-6-5(9)4(3-13)10-7(6)12-8/h4-7,9,13H,3H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-(sulfanylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
2,2-dimethyl-5-(sulfanylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol has a molecular weight of 206.26 g/mol, XLogP of 0.15, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(sulfanylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 18533950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).