3-(1,1-dioxothiophen-2-yl)propan-1-ol

C7H10O3S — CID 87806090

IUPAC3-(1,1-dioxothiophen-2-yl)propan-1-ol
SMILESO=S1(=O)C=CC=C1CCCO
InChIInChI=1S/C7H10O3S/c8-5-1-3-7-4-2-6-11(7,9)10/h2,4,6,8H,1,3,5H2
InChIKeySVQBRBLLWZLTSI-UHFFFAOYSA-N
MW174.22 g/mol
LogP0.58
Rot. Bonds3

About 3-(1,1-dioxothiophen-2-yl)propan-1-ol

3-(1,1-dioxothiophen-2-yl)propan-1-ol (PubChem CID 87806090) has the molecular formula C7H10O3S and a molecular weight of 174.22 g/mol. Its IUPAC name is 3-(1,1-dioxothiophen-2-yl)propan-1-ol.

Molecular Properties

Compound Name3-(1,1-dioxothiophen-2-yl)propan-1-ol
PubChem CID87806090
Molecular FormulaC7H10O3S
Molecular Weight174.22 g/mol
Exact Mass174.04
IUPAC Name3-(1,1-dioxothiophen-2-yl)propan-1-ol
SMILESO=S1(=O)C=CC=C1CCCO
InChIInChI=1S/C7H10O3S/c8-5-1-3-7-4-2-6-11(7,9)10/h2,4,6,8H,1,3,5H2
InChIKeySVQBRBLLWZLTSI-UHFFFAOYSA-N
XLogP0.58
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiophen-2-yl)propan-1-ol?
The IUPAC name of 3-(1,1-dioxothiophen-2-yl)propan-1-ol (CID 87806090) is 3-(1,1-dioxothiophen-2-yl)propan-1-ol.
What is the SMILES notation for 3-(1,1-dioxothiophen-2-yl)propan-1-ol?
The canonical SMILES for 3-(1,1-dioxothiophen-2-yl)propan-1-ol is O=S1(=O)C=CC=C1CCCO.
What is the InChIKey of 3-(1,1-dioxothiophen-2-yl)propan-1-ol?
The InChIKey is SVQBRBLLWZLTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3S/c8-5-1-3-7-4-2-6-11(7,9)10/h2,4,6,8H,1,3,5H2.
What are the key properties of 3-(1,1-dioxothiophen-2-yl)propan-1-ol?
3-(1,1-dioxothiophen-2-yl)propan-1-ol has a molecular weight of 174.22 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiophen-2-yl)propan-1-ol is sourced from PubChem (CID 87806090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).