4-methylsulfonyl-1-(1,4-oxathian-2-yl)butan-1-ol

C9H18O4S2 — CID 79963686

IUPAC4-methylsulfonyl-1-(1,4-oxathian-2-yl)butan-1-ol
SMILESCS(=O)(=O)CCCC(O)C1CSCCO1
InChIInChI=1S/C9H18O4S2/c1-15(11,12)6-2-3-8(10)9-7-14-5-4-13-9/h8-10H,2-7H2,1H3
InChIKeyOVCWFWHHLOREDJ-UHFFFAOYSA-N
MW254.37 g/mol
LogP0.30
Rot. Bonds5

About 4-methylsulfonyl-1-(1,4-oxathian-2-yl)butan-1-ol

4-methylsulfonyl-1-(1,4-oxathian-2-yl)butan-1-ol (PubChem CID 79963686) has the molecular formula C9H18O4S2 and a molecular weight of 254.37 g/mol. Its IUPAC name is 4-methylsulfonyl-1-(1,4-oxathian-2-yl)butan-1-ol.

Molecular Properties

Compound Name4-methylsulfonyl-1-(1,4-oxathian-2-yl)butan-1-ol
PubChem CID79963686
Molecular FormulaC9H18O4S2
Molecular Weight254.37 g/mol
Exact Mass254.06
IUPAC Name4-methylsulfonyl-1-(1,4-oxathian-2-yl)butan-1-ol
SMILESCS(=O)(=O)CCCC(O)C1CSCCO1
InChIInChI=1S/C9H18O4S2/c1-15(11,12)6-2-3-8(10)9-7-14-5-4-13-9/h8-10H,2-7H2,1H3
InChIKeyOVCWFWHHLOREDJ-UHFFFAOYSA-N
XLogP0.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-1-(1,4-oxathian-2-yl)butan-1-ol?
The IUPAC name of 4-methylsulfonyl-1-(1,4-oxathian-2-yl)butan-1-ol (CID 79963686) is 4-methylsulfonyl-1-(1,4-oxathian-2-yl)butan-1-ol.
What is the SMILES notation for 4-methylsulfonyl-1-(1,4-oxathian-2-yl)butan-1-ol?
The canonical SMILES for 4-methylsulfonyl-1-(1,4-oxathian-2-yl)butan-1-ol is CS(=O)(=O)CCCC(O)C1CSCCO1.
What is the InChIKey of 4-methylsulfonyl-1-(1,4-oxathian-2-yl)butan-1-ol?
The InChIKey is OVCWFWHHLOREDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S2/c1-15(11,12)6-2-3-8(10)9-7-14-5-4-13-9/h8-10H,2-7H2,1H3.
What are the key properties of 4-methylsulfonyl-1-(1,4-oxathian-2-yl)butan-1-ol?
4-methylsulfonyl-1-(1,4-oxathian-2-yl)butan-1-ol has a molecular weight of 254.37 g/mol, XLogP of 0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-1-(1,4-oxathian-2-yl)butan-1-ol is sourced from PubChem (CID 79963686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).