[4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-ylidene]methanethione

C6H6O3S — CID 23511467

IUPAC[4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-ylidene]methanethione
SMILESCC1=C(CO)OC(=C=S)O1
InChIInChI=1S/C6H6O3S/c1-4-5(2-7)9-6(3-10)8-4/h7H,2H2,1H3
InChIKeyHRWHPCHHPQJPLC-UHFFFAOYSA-N
MW158.18 g/mol
LogP0.70
Rot. Bonds1

About [4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-ylidene]methanethione

[4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-ylidene]methanethione (PubChem CID 23511467) has the molecular formula C6H6O3S and a molecular weight of 158.18 g/mol. Its IUPAC name is [4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-ylidene]methanethione.

Molecular Properties

Compound Name[4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-ylidene]methanethione
PubChem CID23511467
Molecular FormulaC6H6O3S
Molecular Weight158.18 g/mol
Exact Mass158.00
IUPAC Name[4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-ylidene]methanethione
SMILESCC1=C(CO)OC(=C=S)O1
InChIInChI=1S/C6H6O3S/c1-4-5(2-7)9-6(3-10)8-4/h7H,2H2,1H3
InChIKeyHRWHPCHHPQJPLC-UHFFFAOYSA-N
XLogP0.70
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-ylidene]methanethione?
The IUPAC name of [4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-ylidene]methanethione (CID 23511467) is [4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-ylidene]methanethione.
What is the SMILES notation for [4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-ylidene]methanethione?
The canonical SMILES for [4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-ylidene]methanethione is CC1=C(CO)OC(=C=S)O1.
What is the InChIKey of [4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-ylidene]methanethione?
The InChIKey is HRWHPCHHPQJPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3S/c1-4-5(2-7)9-6(3-10)8-4/h7H,2H2,1H3.
What are the key properties of [4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-ylidene]methanethione?
[4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-ylidene]methanethione has a molecular weight of 158.18 g/mol, XLogP of 0.70, 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-dioxol-2-ylidene]methanethione is sourced from PubChem (CID 23511467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).