1,1-dioxo-5-pentyl-2,3-dihydrothiophen-3-ol

C9H16O3S — CID 16756467

IUPAC1,1-dioxo-5-pentyl-2,3-dihydrothiophen-3-ol
SMILESCCCCCC1=CC(O)CS1(=O)=O
InChIInChI=1S/C9H16O3S/c1-2-3-4-5-9-6-8(10)7-13(9,11)12/h6,8,10H,2-5,7H2,1H3
InChIKeyYBWAJKDXFBZMPW-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.24
Rot. Bonds4

About 1,1-dioxo-5-pentyl-2,3-dihydrothiophen-3-ol

1,1-dioxo-5-pentyl-2,3-dihydrothiophen-3-ol (PubChem CID 16756467) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 1,1-dioxo-5-pentyl-2,3-dihydrothiophen-3-ol.

Molecular Properties

Compound Name1,1-dioxo-5-pentyl-2,3-dihydrothiophen-3-ol
PubChem CID16756467
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name1,1-dioxo-5-pentyl-2,3-dihydrothiophen-3-ol
SMILESCCCCCC1=CC(O)CS1(=O)=O
InChIInChI=1S/C9H16O3S/c1-2-3-4-5-9-6-8(10)7-13(9,11)12/h6,8,10H,2-5,7H2,1H3
InChIKeyYBWAJKDXFBZMPW-UHFFFAOYSA-N
XLogP1.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-5-pentyl-2,3-dihydrothiophen-3-ol?
The IUPAC name of 1,1-dioxo-5-pentyl-2,3-dihydrothiophen-3-ol (CID 16756467) is 1,1-dioxo-5-pentyl-2,3-dihydrothiophen-3-ol.
What is the SMILES notation for 1,1-dioxo-5-pentyl-2,3-dihydrothiophen-3-ol?
The canonical SMILES for 1,1-dioxo-5-pentyl-2,3-dihydrothiophen-3-ol is CCCCCC1=CC(O)CS1(=O)=O.
What is the InChIKey of 1,1-dioxo-5-pentyl-2,3-dihydrothiophen-3-ol?
The InChIKey is YBWAJKDXFBZMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-2-3-4-5-9-6-8(10)7-13(9,11)12/h6,8,10H,2-5,7H2,1H3.
What are the key properties of 1,1-dioxo-5-pentyl-2,3-dihydrothiophen-3-ol?
1,1-dioxo-5-pentyl-2,3-dihydrothiophen-3-ol has a molecular weight of 204.29 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-5-pentyl-2,3-dihydrothiophen-3-ol is sourced from PubChem (CID 16756467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).