5-propan-2-yl-1,3-dioxolane-4-thiol

C6H12O2S — CID 147684121

IUPAC5-propan-2-yl-1,3-dioxolane-4-thiol
SMILESCC(C)C1OCOC1S
InChIInChI=1S/C6H12O2S/c1-4(2)5-6(9)8-3-7-5/h4-6,9H,3H2,1-2H3
InChIKeyGPRPGOUHAORXOD-UHFFFAOYSA-N
MW148.23 g/mol
LogP1.27
Rot. Bonds1

About 5-propan-2-yl-1,3-dioxolane-4-thiol

5-propan-2-yl-1,3-dioxolane-4-thiol (PubChem CID 147684121) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol. Its IUPAC name is 5-propan-2-yl-1,3-dioxolane-4-thiol.

Molecular Properties

Compound Name5-propan-2-yl-1,3-dioxolane-4-thiol
PubChem CID147684121
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC Name5-propan-2-yl-1,3-dioxolane-4-thiol
SMILESCC(C)C1OCOC1S
InChIInChI=1S/C6H12O2S/c1-4(2)5-6(9)8-3-7-5/h4-6,9H,3H2,1-2H3
InChIKeyGPRPGOUHAORXOD-UHFFFAOYSA-N
XLogP1.27
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-4,5-di(propan-2-yl)-1,3-dioxolane
CID 23266361
4-propan-2-yl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine
CID 123658879
ethane;4-propan-2-yl-1,3-dioxolane
CID 142062822
4-tert-butyl-5-(3-methylbutan-2-yl)-1,3-dioxolane
CID 163520242
(2R,3R)-3-methyl-2-propan-2-yloxane
CID 121477252
(2S,3R)-3-methyl-2-propan-2-yloxane
CID 121477247
(2R,3S)-2,3-di(propan-2-yl)-1,4-dioxaspiro[4.5]decane;methane
CID 162111280
[(2R,3R,4S,5S)-4-acetyloxy-2,5-di(propan-2-yl)oxolan-3-yl] acetate
CID 164775782
(2R,3S,4R,5S)-3,4-dimethyl-2,5-di(propan-2-yl)oxolane
CID 130441371
2-propan-2-yloxane-3,4-diol
CID 70217654
3,4,5-tri(propan-2-yl)-1,3-oxazolidine
CID 166020225
4-butan-2-yl-5-ethenyl-1,3-dioxolane;ethene
CID 143329167

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-1,3-dioxolane-4-thiol?
The IUPAC name of 5-propan-2-yl-1,3-dioxolane-4-thiol (CID 147684121) is 5-propan-2-yl-1,3-dioxolane-4-thiol.
What is the SMILES notation for 5-propan-2-yl-1,3-dioxolane-4-thiol?
The canonical SMILES for 5-propan-2-yl-1,3-dioxolane-4-thiol is CC(C)C1OCOC1S.
What is the InChIKey of 5-propan-2-yl-1,3-dioxolane-4-thiol?
The InChIKey is GPRPGOUHAORXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S/c1-4(2)5-6(9)8-3-7-5/h4-6,9H,3H2,1-2H3.
What are the key properties of 5-propan-2-yl-1,3-dioxolane-4-thiol?
5-propan-2-yl-1,3-dioxolane-4-thiol has a molecular weight of 148.23 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-1,3-dioxolane-4-thiol is sourced from PubChem (CID 147684121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).