4-(2-hydroxybutyl)-1,1-dioxothiolan-3-ol

C8H16O4S — CID 79423455

IUPAC4-(2-hydroxybutyl)-1,1-dioxothiolan-3-ol
SMILESCCC(O)CC1CS(=O)(=O)CC1O
InChIInChI=1S/C8H16O4S/c1-2-7(9)3-6-4-13(11,12)5-8(6)10/h6-10H,2-5H2,1H3
InChIKeyVGNJCSUKLJALRD-UHFFFAOYSA-N
MW208.28 g/mol
LogP-0.45
Rot. Bonds3

About 4-(2-hydroxybutyl)-1,1-dioxothiolan-3-ol

4-(2-hydroxybutyl)-1,1-dioxothiolan-3-ol (PubChem CID 79423455) has the molecular formula C8H16O4S and a molecular weight of 208.28 g/mol. Its IUPAC name is 4-(2-hydroxybutyl)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-(2-hydroxybutyl)-1,1-dioxothiolan-3-ol
PubChem CID79423455
Molecular FormulaC8H16O4S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC Name4-(2-hydroxybutyl)-1,1-dioxothiolan-3-ol
SMILESCCC(O)CC1CS(=O)(=O)CC1O
InChIInChI=1S/C8H16O4S/c1-2-7(9)3-6-4-13(11,12)5-8(6)10/h6-10H,2-5H2,1H3
InChIKeyVGNJCSUKLJALRD-UHFFFAOYSA-N
XLogP-0.45
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxybutyl)-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-(2-hydroxybutyl)-1,1-dioxothiolan-3-ol (CID 79423455) is 4-(2-hydroxybutyl)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-(2-hydroxybutyl)-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-(2-hydroxybutyl)-1,1-dioxothiolan-3-ol is CCC(O)CC1CS(=O)(=O)CC1O.
What is the InChIKey of 4-(2-hydroxybutyl)-1,1-dioxothiolan-3-ol?
The InChIKey is VGNJCSUKLJALRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S/c1-2-7(9)3-6-4-13(11,12)5-8(6)10/h6-10H,2-5H2,1H3.
What are the key properties of 4-(2-hydroxybutyl)-1,1-dioxothiolan-3-ol?
4-(2-hydroxybutyl)-1,1-dioxothiolan-3-ol has a molecular weight of 208.28 g/mol, XLogP of -0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxybutyl)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 79423455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).