2-(1,1-dioxothian-4-yl)-3-methylsulfonylpropan-1-ol

C9H18O5S2 — CID 117239164

IUPAC2-(1,1-dioxothian-4-yl)-3-methylsulfonylpropan-1-ol
SMILESCS(=O)(=O)CC(CO)C1CCS(=O)(=O)CC1
InChIInChI=1S/C9H18O5S2/c1-15(11,12)7-9(6-10)8-2-4-16(13,14)5-3-8/h8-10H,2-7H2,1H3
InChIKeyHZUWWTNHFSIQCJ-UHFFFAOYSA-N
MW270.37 g/mol
LogP-0.54
Rot. Bonds4

About 2-(1,1-dioxothian-4-yl)-3-methylsulfonylpropan-1-ol

2-(1,1-dioxothian-4-yl)-3-methylsulfonylpropan-1-ol (PubChem CID 117239164) has the molecular formula C9H18O5S2 and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-(1,1-dioxothian-4-yl)-3-methylsulfonylpropan-1-ol.

Molecular Properties

Compound Name2-(1,1-dioxothian-4-yl)-3-methylsulfonylpropan-1-ol
PubChem CID117239164
Molecular FormulaC9H18O5S2
Molecular Weight270.37 g/mol
Exact Mass270.06
IUPAC Name2-(1,1-dioxothian-4-yl)-3-methylsulfonylpropan-1-ol
SMILESCS(=O)(=O)CC(CO)C1CCS(=O)(=O)CC1
InChIInChI=1S/C9H18O5S2/c1-15(11,12)7-9(6-10)8-2-4-16(13,14)5-3-8/h8-10H,2-7H2,1H3
InChIKeyHZUWWTNHFSIQCJ-UHFFFAOYSA-N
XLogP-0.54
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(1,1-dioxothian-4-yl)-3-methylsulfonylpropan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-4-yl)-3-methylsulfonylpropan-1-ol?
The IUPAC name of 2-(1,1-dioxothian-4-yl)-3-methylsulfonylpropan-1-ol (CID 117239164) is 2-(1,1-dioxothian-4-yl)-3-methylsulfonylpropan-1-ol.
What is the SMILES notation for 2-(1,1-dioxothian-4-yl)-3-methylsulfonylpropan-1-ol?
The canonical SMILES for 2-(1,1-dioxothian-4-yl)-3-methylsulfonylpropan-1-ol is CS(=O)(=O)CC(CO)C1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxothian-4-yl)-3-methylsulfonylpropan-1-ol?
The InChIKey is HZUWWTNHFSIQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O5S2/c1-15(11,12)7-9(6-10)8-2-4-16(13,14)5-3-8/h8-10H,2-7H2,1H3.
What are the key properties of 2-(1,1-dioxothian-4-yl)-3-methylsulfonylpropan-1-ol?
2-(1,1-dioxothian-4-yl)-3-methylsulfonylpropan-1-ol has a molecular weight of 270.37 g/mol, XLogP of -0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-4-yl)-3-methylsulfonylpropan-1-ol is sourced from PubChem (CID 117239164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).