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

C8H12O3S — CID 115017575

IUPAC(E)-3-(1,1-dioxothian-4-yl)prop-2-enal
SMILESO=C/C=C/C1CCS(=O)(=O)CC1
InChIInChI=1S/C8H12O3S/c9-5-1-2-8-3-6-12(10,11)7-4-8/h1-2,5,8H,3-4,6-7H2/b2-1+
InChIKeyZXATXTNBNXCHKC-OWOJBTEDSA-N
MW188.25 g/mol
LogP0.57
Rot. Bonds2

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

(E)-3-(1,1-dioxothian-4-yl)prop-2-enal (PubChem CID 115017575) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is (E)-3-(1,1-dioxothian-4-yl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(1,1-dioxothian-4-yl)prop-2-enal
PubChem CID115017575
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name(E)-3-(1,1-dioxothian-4-yl)prop-2-enal
SMILESO=C/C=C/C1CCS(=O)(=O)CC1
InChIInChI=1S/C8H12O3S/c9-5-1-2-8-3-6-12(10,11)7-4-8/h1-2,5,8H,3-4,6-7H2/b2-1+
InChIKeyZXATXTNBNXCHKC-OWOJBTEDSA-N
XLogP0.57
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 ≤ 50.57
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 (E)-3-(1,1-dioxothian-4-yl)prop-2-enal?
The IUPAC name of (E)-3-(1,1-dioxothian-4-yl)prop-2-enal (CID 115017575) is (E)-3-(1,1-dioxothian-4-yl)prop-2-enal.
What is the SMILES notation for (E)-3-(1,1-dioxothian-4-yl)prop-2-enal?
The canonical SMILES for (E)-3-(1,1-dioxothian-4-yl)prop-2-enal is O=C/C=C/C1CCS(=O)(=O)CC1.
What is the InChIKey of (E)-3-(1,1-dioxothian-4-yl)prop-2-enal?
The InChIKey is ZXATXTNBNXCHKC-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H12O3S/c9-5-1-2-8-3-6-12(10,11)7-4-8/h1-2,5,8H,3-4,6-7H2/b2-1+.
What are the key properties of (E)-3-(1,1-dioxothian-4-yl)prop-2-enal?
(E)-3-(1,1-dioxothian-4-yl)prop-2-enal has a molecular weight of 188.25 g/mol, XLogP of 0.57, 2 rotatable bonds, 0 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-enal is sourced from PubChem (CID 115017575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).