3-cyclopropyl-1-methylsulfonylpentan-3-ol

C9H18O3S — CID 65153597

IUPAC3-cyclopropyl-1-methylsulfonylpentan-3-ol
SMILESCCC(O)(CCS(C)(=O)=O)C1CC1
InChIInChI=1S/C9H18O3S/c1-3-9(10,8-4-5-8)6-7-13(2,11)12/h8,10H,3-7H2,1-2H3
InChIKeyBJSKNWZYYFLFJT-UHFFFAOYSA-N
MW206.31 g/mol
LogP0.97
Rot. Bonds5

About 3-cyclopropyl-1-methylsulfonylpentan-3-ol

3-cyclopropyl-1-methylsulfonylpentan-3-ol (PubChem CID 65153597) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 3-cyclopropyl-1-methylsulfonylpentan-3-ol.

Molecular Properties

Compound Name3-cyclopropyl-1-methylsulfonylpentan-3-ol
PubChem CID65153597
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name3-cyclopropyl-1-methylsulfonylpentan-3-ol
SMILESCCC(O)(CCS(C)(=O)=O)C1CC1
InChIInChI=1S/C9H18O3S/c1-3-9(10,8-4-5-8)6-7-13(2,11)12/h8,10H,3-7H2,1-2H3
InChIKeyBJSKNWZYYFLFJT-UHFFFAOYSA-N
XLogP0.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-methylsulfonylpentan-3-ol?
The IUPAC name of 3-cyclopropyl-1-methylsulfonylpentan-3-ol (CID 65153597) is 3-cyclopropyl-1-methylsulfonylpentan-3-ol.
What is the SMILES notation for 3-cyclopropyl-1-methylsulfonylpentan-3-ol?
The canonical SMILES for 3-cyclopropyl-1-methylsulfonylpentan-3-ol is CCC(O)(CCS(C)(=O)=O)C1CC1.
What is the InChIKey of 3-cyclopropyl-1-methylsulfonylpentan-3-ol?
The InChIKey is BJSKNWZYYFLFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-3-9(10,8-4-5-8)6-7-13(2,11)12/h8,10H,3-7H2,1-2H3.
What are the key properties of 3-cyclopropyl-1-methylsulfonylpentan-3-ol?
3-cyclopropyl-1-methylsulfonylpentan-3-ol has a molecular weight of 206.31 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-methylsulfonylpentan-3-ol is sourced from PubChem (CID 65153597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).