4-methyl-1-oxothian-4-ol

C6H12O2S — CID 144779802

IUPAC4-methyl-1-oxothian-4-ol
SMILESCC1(O)CCS(=O)CC1
InChIInChI=1S/C6H12O2S/c1-6(7)2-4-9(8)5-3-6/h7H,2-5H2,1H3
InChIKeyDJUTUUCSAZRDAT-UHFFFAOYSA-N
MW148.23 g/mol
LogP0.28
Rot. Bonds

About 4-methyl-1-oxothian-4-ol

4-methyl-1-oxothian-4-ol (PubChem CID 144779802) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol. Its IUPAC name is 4-methyl-1-oxothian-4-ol.

Molecular Properties

Compound Name4-methyl-1-oxothian-4-ol
PubChem CID144779802
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC Name4-methyl-1-oxothian-4-ol
SMILESCC1(O)CCS(=O)CC1
InChIInChI=1S/C6H12O2S/c1-6(7)2-4-9(8)5-3-6/h7H,2-5H2,1H3
InChIKeyDJUTUUCSAZRDAT-UHFFFAOYSA-N
XLogP0.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-oxothian-4-ol?
The IUPAC name of 4-methyl-1-oxothian-4-ol (CID 144779802) is 4-methyl-1-oxothian-4-ol.
What is the SMILES notation for 4-methyl-1-oxothian-4-ol?
The canonical SMILES for 4-methyl-1-oxothian-4-ol is CC1(O)CCS(=O)CC1.
What is the InChIKey of 4-methyl-1-oxothian-4-ol?
The InChIKey is DJUTUUCSAZRDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S/c1-6(7)2-4-9(8)5-3-6/h7H,2-5H2,1H3.
What are the key properties of 4-methyl-1-oxothian-4-ol?
4-methyl-1-oxothian-4-ol has a molecular weight of 148.23 g/mol, XLogP of 0.28, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-oxothian-4-ol is sourced from PubChem (CID 144779802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).