(E)-3-(1,1-dioxothian-4-yl)prop-2-en-1-ol

C8H14O3S — CID 115018279

IUPAC(E)-3-(1,1-dioxothian-4-yl)prop-2-en-1-ol
SMILESO=S1(=O)CCC(/C=C/CO)CC1
InChIInChI=1S/C8H14O3S/c9-5-1-2-8-3-6-12(10,11)7-4-8/h1-2,8-9H,3-7H2/b2-1+
InChIKeyFVRICUMAJSTNMQ-OWOJBTEDSA-N
MW190.26 g/mol
LogP0.36
Rot. Bonds2

About (E)-3-(1,1-dioxothian-4-yl)prop-2-en-1-ol

(E)-3-(1,1-dioxothian-4-yl)prop-2-en-1-ol (PubChem CID 115018279) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is (E)-3-(1,1-dioxothian-4-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-(1,1-dioxothian-4-yl)prop-2-en-1-ol
PubChem CID115018279
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name(E)-3-(1,1-dioxothian-4-yl)prop-2-en-1-ol
SMILESO=S1(=O)CCC(/C=C/CO)CC1
InChIInChI=1S/C8H14O3S/c9-5-1-2-8-3-6-12(10,11)7-4-8/h1-2,8-9H,3-7H2/b2-1+
InChIKeyFVRICUMAJSTNMQ-OWOJBTEDSA-N
XLogP0.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 50.36
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-dioxothian-4-yl)prop-2-en-1-ol?
The IUPAC name of (E)-3-(1,1-dioxothian-4-yl)prop-2-en-1-ol (CID 115018279) is (E)-3-(1,1-dioxothian-4-yl)prop-2-en-1-ol.
What is the SMILES notation for (E)-3-(1,1-dioxothian-4-yl)prop-2-en-1-ol?
The canonical SMILES for (E)-3-(1,1-dioxothian-4-yl)prop-2-en-1-ol is O=S1(=O)CCC(/C=C/CO)CC1.
What is the InChIKey of (E)-3-(1,1-dioxothian-4-yl)prop-2-en-1-ol?
The InChIKey is FVRICUMAJSTNMQ-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H14O3S/c9-5-1-2-8-3-6-12(10,11)7-4-8/h1-2,8-9H,3-7H2/b2-1+.
What are the key properties of (E)-3-(1,1-dioxothian-4-yl)prop-2-en-1-ol?
(E)-3-(1,1-dioxothian-4-yl)prop-2-en-1-ol has a molecular weight of 190.26 g/mol, XLogP of 0.36, 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-dioxothian-4-yl)prop-2-en-1-ol is sourced from PubChem (CID 115018279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).