1-(2-methyl-1,3-dioxolan-4-yl)ethanethione

C6H10O2S — CID 172574508

IUPAC1-(2-methyl-1,3-dioxolan-4-yl)ethanethione
SMILESCC(=S)C1COC(C)O1
InChIInChI=1S/C6H10O2S/c1-4(9)6-3-7-5(2)8-6/h5-6H,3H2,1-2H3
InChIKeyXSZAQUWRYNXFBN-UHFFFAOYSA-N
MW146.21 g/mol
LogP1.14
Rot. Bonds1

About 1-(2-methyl-1,3-dioxolan-4-yl)ethanethione

1-(2-methyl-1,3-dioxolan-4-yl)ethanethione (PubChem CID 172574508) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is 1-(2-methyl-1,3-dioxolan-4-yl)ethanethione.

Molecular Properties

Compound Name1-(2-methyl-1,3-dioxolan-4-yl)ethanethione
PubChem CID172574508
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC Name1-(2-methyl-1,3-dioxolan-4-yl)ethanethione
SMILESCC(=S)C1COC(C)O1
InChIInChI=1S/C6H10O2S/c1-4(9)6-3-7-5(2)8-6/h5-6H,3H2,1-2H3
InChIKeyXSZAQUWRYNXFBN-UHFFFAOYSA-N
XLogP1.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methyl-1,3-dioxolane-4-carboxylate
CID 18964615
2-methyl-1-(oxiran-2-yl)prop-2-ene-1-thione
CID 155571324
2,4-dimethyl-1,3-dioxolane;methane
CID 162253939
[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]methanol
CID 12832915
4-fluoro-2-methyl-1,3-dioxolane
CID 137456725
(4aS,7S,8aS)-2,7-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 59079572
2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6,7-diol
CID 171620816
4-(hydroxymethyl)-2-methyl-1,3-dioxan-5-ol
CID 14134374
(2-methyl-1,3-dioxolan-4-yl) formate
CID 175326174
[2-[(4S)-2-methyl-1,3-dioxolan-4-yl]-2-oxoethyl] 2,3,3,3-tetrafluoropropanoate
CID 156841884
(2S,4R)-2-[(4R)-2-methyl-1,3-dioxolan-4-yl]oxolane-3,4-diol
CID 129085380
(E)-4-(5-hydroxy-2-methyl-1,3-dioxan-4-yl)but-3-en-2-one
CID 130142214

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-dioxolan-4-yl)ethanethione?
The IUPAC name of 1-(2-methyl-1,3-dioxolan-4-yl)ethanethione (CID 172574508) is 1-(2-methyl-1,3-dioxolan-4-yl)ethanethione.
What is the SMILES notation for 1-(2-methyl-1,3-dioxolan-4-yl)ethanethione?
The canonical SMILES for 1-(2-methyl-1,3-dioxolan-4-yl)ethanethione is CC(=S)C1COC(C)O1.
What is the InChIKey of 1-(2-methyl-1,3-dioxolan-4-yl)ethanethione?
The InChIKey is XSZAQUWRYNXFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S/c1-4(9)6-3-7-5(2)8-6/h5-6H,3H2,1-2H3.
What are the key properties of 1-(2-methyl-1,3-dioxolan-4-yl)ethanethione?
1-(2-methyl-1,3-dioxolan-4-yl)ethanethione has a molecular weight of 146.21 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-dioxolan-4-yl)ethanethione is sourced from PubChem (CID 172574508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).