4-(2-hydroxy-4-methylpentan-3-yl)-1,1-dioxothiolan-3-ol

C10H20O4S — CID 79423970

IUPAC4-(2-hydroxy-4-methylpentan-3-yl)-1,1-dioxothiolan-3-ol
SMILESCC(C)C(C(C)O)C1CS(=O)(=O)CC1O
InChIInChI=1S/C10H20O4S/c1-6(2)10(7(3)11)8-4-15(13,14)5-9(8)12/h6-12H,4-5H2,1-3H3
InChIKeyDVMPLRCUTNNSGH-UHFFFAOYSA-N
MW236.33 g/mol
LogP0.04
Rot. Bonds3

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

4-(2-hydroxy-4-methylpentan-3-yl)-1,1-dioxothiolan-3-ol (PubChem CID 79423970) has the molecular formula C10H20O4S and a molecular weight of 236.33 g/mol. Its IUPAC name is 4-(2-hydroxy-4-methylpentan-3-yl)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-(2-hydroxy-4-methylpentan-3-yl)-1,1-dioxothiolan-3-ol
PubChem CID79423970
Molecular FormulaC10H20O4S
Molecular Weight236.33 g/mol
Exact Mass236.11
IUPAC Name4-(2-hydroxy-4-methylpentan-3-yl)-1,1-dioxothiolan-3-ol
SMILESCC(C)C(C(C)O)C1CS(=O)(=O)CC1O
InChIInChI=1S/C10H20O4S/c1-6(2)10(7(3)11)8-4-15(13,14)5-9(8)12/h6-12H,4-5H2,1-3H3
InChIKeyDVMPLRCUTNNSGH-UHFFFAOYSA-N
XLogP0.04
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-4-methylpentan-3-yl)-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-(2-hydroxy-4-methylpentan-3-yl)-1,1-dioxothiolan-3-ol (CID 79423970) is 4-(2-hydroxy-4-methylpentan-3-yl)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-(2-hydroxy-4-methylpentan-3-yl)-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-(2-hydroxy-4-methylpentan-3-yl)-1,1-dioxothiolan-3-ol is CC(C)C(C(C)O)C1CS(=O)(=O)CC1O.
What is the InChIKey of 4-(2-hydroxy-4-methylpentan-3-yl)-1,1-dioxothiolan-3-ol?
The InChIKey is DVMPLRCUTNNSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4S/c1-6(2)10(7(3)11)8-4-15(13,14)5-9(8)12/h6-12H,4-5H2,1-3H3.
What are the key properties of 4-(2-hydroxy-4-methylpentan-3-yl)-1,1-dioxothiolan-3-ol?
4-(2-hydroxy-4-methylpentan-3-yl)-1,1-dioxothiolan-3-ol has a molecular weight of 236.33 g/mol, XLogP of 0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-4-methylpentan-3-yl)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 79423970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).