(Z)-3-(1,1-dioxothian-2-yl)prop-2-enal

C8H12O3S — CID 117266069

IUPAC(Z)-3-(1,1-dioxothian-2-yl)prop-2-enal
SMILESO=C/C=C\C1CCCCS1(=O)=O
InChIInChI=1S/C8H12O3S/c9-6-3-5-8-4-1-2-7-12(8,10)11/h3,5-6,8H,1-2,4,7H2/b5-3-
InChIKeyXCHXYBZPGUNHON-HYXAFXHYSA-N
MW188.25 g/mol
LogP0.71
Rot. Bonds2

About (Z)-3-(1,1-dioxothian-2-yl)prop-2-enal

(Z)-3-(1,1-dioxothian-2-yl)prop-2-enal (PubChem CID 117266069) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is (Z)-3-(1,1-dioxothian-2-yl)prop-2-enal.

Molecular Properties

Compound Name(Z)-3-(1,1-dioxothian-2-yl)prop-2-enal
PubChem CID117266069
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name(Z)-3-(1,1-dioxothian-2-yl)prop-2-enal
SMILESO=C/C=C\C1CCCCS1(=O)=O
InChIInChI=1S/C8H12O3S/c9-6-3-5-8-4-1-2-7-12(8,10)11/h3,5-6,8H,1-2,4,7H2/b5-3-
InChIKeyXCHXYBZPGUNHON-HYXAFXHYSA-N
XLogP0.71
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,1-dioxothian-2-yl)prop-2-enal?
The IUPAC name of (Z)-3-(1,1-dioxothian-2-yl)prop-2-enal (CID 117266069) is (Z)-3-(1,1-dioxothian-2-yl)prop-2-enal.
What is the SMILES notation for (Z)-3-(1,1-dioxothian-2-yl)prop-2-enal?
The canonical SMILES for (Z)-3-(1,1-dioxothian-2-yl)prop-2-enal is O=C/C=C\C1CCCCS1(=O)=O.
What is the InChIKey of (Z)-3-(1,1-dioxothian-2-yl)prop-2-enal?
The InChIKey is XCHXYBZPGUNHON-HYXAFXHYSA-N. The full InChI is InChI=1S/C8H12O3S/c9-6-3-5-8-4-1-2-7-12(8,10)11/h3,5-6,8H,1-2,4,7H2/b5-3-.
What are the key properties of (Z)-3-(1,1-dioxothian-2-yl)prop-2-enal?
(Z)-3-(1,1-dioxothian-2-yl)prop-2-enal has a molecular weight of 188.25 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,1-dioxothian-2-yl)prop-2-enal is sourced from PubChem (CID 117266069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).