3-methylsulfonyl-1-(oxan-4-yl)propan-1-ol

C9H18O4S — CID 65150057

IUPAC3-methylsulfonyl-1-(oxan-4-yl)propan-1-ol
SMILESCS(=O)(=O)CCC(O)C1CCOCC1
InChIInChI=1S/C9H18O4S/c1-14(11,12)7-4-9(10)8-2-5-13-6-3-8/h8-10H,2-7H2,1H3
InChIKeyVTNSXCICDULLOO-UHFFFAOYSA-N
MW222.31 g/mol
LogP0.21
Rot. Bonds4

About 3-methylsulfonyl-1-(oxan-4-yl)propan-1-ol

3-methylsulfonyl-1-(oxan-4-yl)propan-1-ol (PubChem CID 65150057) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is 3-methylsulfonyl-1-(oxan-4-yl)propan-1-ol.

Molecular Properties

Compound Name3-methylsulfonyl-1-(oxan-4-yl)propan-1-ol
PubChem CID65150057
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name3-methylsulfonyl-1-(oxan-4-yl)propan-1-ol
SMILESCS(=O)(=O)CCC(O)C1CCOCC1
InChIInChI=1S/C9H18O4S/c1-14(11,12)7-4-9(10)8-2-5-13-6-3-8/h8-10H,2-7H2,1H3
InChIKeyVTNSXCICDULLOO-UHFFFAOYSA-N
XLogP0.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-(oxan-4-yl)propan-1-ol?
The IUPAC name of 3-methylsulfonyl-1-(oxan-4-yl)propan-1-ol (CID 65150057) is 3-methylsulfonyl-1-(oxan-4-yl)propan-1-ol.
What is the SMILES notation for 3-methylsulfonyl-1-(oxan-4-yl)propan-1-ol?
The canonical SMILES for 3-methylsulfonyl-1-(oxan-4-yl)propan-1-ol is CS(=O)(=O)CCC(O)C1CCOCC1.
What is the InChIKey of 3-methylsulfonyl-1-(oxan-4-yl)propan-1-ol?
The InChIKey is VTNSXCICDULLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-14(11,12)7-4-9(10)8-2-5-13-6-3-8/h8-10H,2-7H2,1H3.
What are the key properties of 3-methylsulfonyl-1-(oxan-4-yl)propan-1-ol?
3-methylsulfonyl-1-(oxan-4-yl)propan-1-ol has a molecular weight of 222.31 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1-(oxan-4-yl)propan-1-ol is sourced from PubChem (CID 65150057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).