4-(hydroxymethyl)-5-methyl-1,3-dioxole-2-thione

C5H6O3S — CID 23511484

IUPAC4-(hydroxymethyl)-5-methyl-1,3-dioxole-2-thione
SMILESCc1oc(=S)oc1CO
InChIInChI=1S/C5H6O3S/c1-3-4(2-6)8-5(9)7-3/h6H,2H2,1H3
InChIKeyZTNAPYKXBHMOHW-UHFFFAOYSA-N
MW146.17 g/mol
LogP1.40
Rot. Bonds1

About 4-(hydroxymethyl)-5-methyl-1,3-dioxole-2-thione

4-(hydroxymethyl)-5-methyl-1,3-dioxole-2-thione (PubChem CID 23511484) has the molecular formula C5H6O3S and a molecular weight of 146.17 g/mol. Its IUPAC name is 4-(hydroxymethyl)-5-methyl-1,3-dioxole-2-thione.

Molecular Properties

Compound Name4-(hydroxymethyl)-5-methyl-1,3-dioxole-2-thione
PubChem CID23511484
Molecular FormulaC5H6O3S
Molecular Weight146.17 g/mol
Exact Mass146.00
IUPAC Name4-(hydroxymethyl)-5-methyl-1,3-dioxole-2-thione
SMILESCc1oc(=S)oc1CO
InChIInChI=1S/C5H6O3S/c1-3-4(2-6)8-5(9)7-3/h6H,2H2,1H3
InChIKeyZTNAPYKXBHMOHW-UHFFFAOYSA-N
XLogP1.40
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.17
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(Hydroxymethyl)-5-methyl-1,3-dioxol-2-one
CID 10510878
[4-(Hydroxymethyl)-5-methyl-1,3-dioxol-2-ylidene]methanethione
CID 23511467
(5-Methyl-1,3-dioxol-4-yl)methanol
CID 123637667
(5-Methyl-2-sulfanyl-1,3-dioxol-4-yl)methanol
CID 141022061
4-(Hydroxymethyl)-1,3-dioxole-2-thione
CID 141032433
[5-(Hydroxymethyl)-2,2-dimethyl-1,3-dioxol-4-yl]methanol
CID 141098522
4-(Hydroxymethyl)-5-methyl-1,3-dioxol-2-ol
CID 141884845

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-5-methyl-1,3-dioxole-2-thione?
The IUPAC name of 4-(hydroxymethyl)-5-methyl-1,3-dioxole-2-thione (CID 23511484) is 4-(hydroxymethyl)-5-methyl-1,3-dioxole-2-thione.
What is the SMILES notation for 4-(hydroxymethyl)-5-methyl-1,3-dioxole-2-thione?
The canonical SMILES for 4-(hydroxymethyl)-5-methyl-1,3-dioxole-2-thione is Cc1oc(=S)oc1CO.
What is the InChIKey of 4-(hydroxymethyl)-5-methyl-1,3-dioxole-2-thione?
The InChIKey is ZTNAPYKXBHMOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3S/c1-3-4(2-6)8-5(9)7-3/h6H,2H2,1H3.
What are the key properties of 4-(hydroxymethyl)-5-methyl-1,3-dioxole-2-thione?
4-(hydroxymethyl)-5-methyl-1,3-dioxole-2-thione has a molecular weight of 146.17 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-5-methyl-1,3-dioxole-2-thione is sourced from PubChem (CID 23511484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).