4-methyl-1,1-dioxothian-4-ol

C6H12O3S — CID 58387715

IUPAC4-methyl-1,1-dioxothian-4-ol
SMILESCC1(O)CCS(=O)(=O)CC1
InChIInChI=1S/C6H12O3S/c1-6(7)2-4-10(8,9)5-3-6/h7H,2-5H2,1H3
InChIKeyUDASWWAWHRAUJY-UHFFFAOYSA-N
MW164.23 g/mol
LogP-0.05
Rot. Bonds

About 4-methyl-1,1-dioxothian-4-ol

4-methyl-1,1-dioxothian-4-ol (PubChem CID 58387715) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is 4-methyl-1,1-dioxothian-4-ol.

Molecular Properties

Compound Name4-methyl-1,1-dioxothian-4-ol
PubChem CID58387715
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Name4-methyl-1,1-dioxothian-4-ol
SMILESCC1(O)CCS(=O)(=O)CC1
InChIInChI=1S/C6H12O3S/c1-6(7)2-4-10(8,9)5-3-6/h7H,2-5H2,1H3
InChIKeyUDASWWAWHRAUJY-UHFFFAOYSA-N
XLogP-0.05
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,1-dioxothian-4-ol?
The IUPAC name of 4-methyl-1,1-dioxothian-4-ol (CID 58387715) is 4-methyl-1,1-dioxothian-4-ol.
What is the SMILES notation for 4-methyl-1,1-dioxothian-4-ol?
The canonical SMILES for 4-methyl-1,1-dioxothian-4-ol is CC1(O)CCS(=O)(=O)CC1.
What is the InChIKey of 4-methyl-1,1-dioxothian-4-ol?
The InChIKey is UDASWWAWHRAUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-6(7)2-4-10(8,9)5-3-6/h7H,2-5H2,1H3.
What are the key properties of 4-methyl-1,1-dioxothian-4-ol?
4-methyl-1,1-dioxothian-4-ol has a molecular weight of 164.23 g/mol, XLogP of -0.05, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,1-dioxothian-4-ol is sourced from PubChem (CID 58387715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).