4-(2-hydroxypentan-3-yl)-1,1-dioxothiolan-3-ol

C9H18O4S — CID 79422956

IUPAC4-(2-hydroxypentan-3-yl)-1,1-dioxothiolan-3-ol
SMILESCCC(C(C)O)C1CS(=O)(=O)CC1O
InChIInChI=1S/C9H18O4S/c1-3-7(6(2)10)8-4-14(12,13)5-9(8)11/h6-11H,3-5H2,1-2H3
InChIKeyFSPKVOOWJQNATI-UHFFFAOYSA-N
MW222.31 g/mol
LogP-0.20
Rot. Bonds3

About 4-(2-hydroxypentan-3-yl)-1,1-dioxothiolan-3-ol

4-(2-hydroxypentan-3-yl)-1,1-dioxothiolan-3-ol (PubChem CID 79422956) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is 4-(2-hydroxypentan-3-yl)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-(2-hydroxypentan-3-yl)-1,1-dioxothiolan-3-ol
PubChem CID79422956
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name4-(2-hydroxypentan-3-yl)-1,1-dioxothiolan-3-ol
SMILESCCC(C(C)O)C1CS(=O)(=O)CC1O
InChIInChI=1S/C9H18O4S/c1-3-7(6(2)10)8-4-14(12,13)5-9(8)11/h6-11H,3-5H2,1-2H3
InChIKeyFSPKVOOWJQNATI-UHFFFAOYSA-N
XLogP-0.20
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxypentan-3-yl)-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-(2-hydroxypentan-3-yl)-1,1-dioxothiolan-3-ol (CID 79422956) is 4-(2-hydroxypentan-3-yl)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-(2-hydroxypentan-3-yl)-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-(2-hydroxypentan-3-yl)-1,1-dioxothiolan-3-ol is CCC(C(C)O)C1CS(=O)(=O)CC1O.
What is the InChIKey of 4-(2-hydroxypentan-3-yl)-1,1-dioxothiolan-3-ol?
The InChIKey is FSPKVOOWJQNATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-3-7(6(2)10)8-4-14(12,13)5-9(8)11/h6-11H,3-5H2,1-2H3.
What are the key properties of 4-(2-hydroxypentan-3-yl)-1,1-dioxothiolan-3-ol?
4-(2-hydroxypentan-3-yl)-1,1-dioxothiolan-3-ol has a molecular weight of 222.31 g/mol, XLogP of -0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxypentan-3-yl)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 79422956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).