(E)-3-(1,1-dioxothiolan-3-yl)prop-2-en-1-ol

C7H12O3S — CID 115014741

IUPAC(E)-3-(1,1-dioxothiolan-3-yl)prop-2-en-1-ol
SMILESO=S1(=O)CCC(/C=C/CO)C1
InChIInChI=1S/C7H12O3S/c8-4-1-2-7-3-5-11(9,10)6-7/h1-2,7-8H,3-6H2/b2-1+
InChIKeyDDPIGQSIPOQFMV-OWOJBTEDSA-N
MW176.24 g/mol
LogP-0.03
Rot. Bonds2

About (E)-3-(1,1-dioxothiolan-3-yl)prop-2-en-1-ol

(E)-3-(1,1-dioxothiolan-3-yl)prop-2-en-1-ol (PubChem CID 115014741) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is (E)-3-(1,1-dioxothiolan-3-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-(1,1-dioxothiolan-3-yl)prop-2-en-1-ol
PubChem CID115014741
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name(E)-3-(1,1-dioxothiolan-3-yl)prop-2-en-1-ol
SMILESO=S1(=O)CCC(/C=C/CO)C1
InChIInChI=1S/C7H12O3S/c8-4-1-2-7-3-5-11(9,10)6-7/h1-2,7-8H,3-6H2/b2-1+
InChIKeyDDPIGQSIPOQFMV-OWOJBTEDSA-N
XLogP-0.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,1-dioxothiolan-3-yl)prop-2-en-1-ol?
The IUPAC name of (E)-3-(1,1-dioxothiolan-3-yl)prop-2-en-1-ol (CID 115014741) is (E)-3-(1,1-dioxothiolan-3-yl)prop-2-en-1-ol.
What is the SMILES notation for (E)-3-(1,1-dioxothiolan-3-yl)prop-2-en-1-ol?
The canonical SMILES for (E)-3-(1,1-dioxothiolan-3-yl)prop-2-en-1-ol is O=S1(=O)CCC(/C=C/CO)C1.
What is the InChIKey of (E)-3-(1,1-dioxothiolan-3-yl)prop-2-en-1-ol?
The InChIKey is DDPIGQSIPOQFMV-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H12O3S/c8-4-1-2-7-3-5-11(9,10)6-7/h1-2,7-8H,3-6H2/b2-1+.
What are the key properties of (E)-3-(1,1-dioxothiolan-3-yl)prop-2-en-1-ol?
(E)-3-(1,1-dioxothiolan-3-yl)prop-2-en-1-ol has a molecular weight of 176.24 g/mol, XLogP of -0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,1-dioxothiolan-3-yl)prop-2-en-1-ol is sourced from PubChem (CID 115014741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).