(E)-3-(thian-3-yl)prop-2-enal

C8H12OS — CID 115012194

IUPAC(E)-3-(thian-3-yl)prop-2-enal
SMILESO=C/C=C/C1CCCSC1
InChIInChI=1S/C8H12OS/c9-5-1-3-8-4-2-6-10-7-8/h1,3,5,8H,2,4,6-7H2/b3-1+
InChIKeyUKGNHHVUDANGCQ-HNQUOIGGSA-N
MW156.25 g/mol
LogP1.88
Rot. Bonds2

About (E)-3-(thian-3-yl)prop-2-enal

(E)-3-(thian-3-yl)prop-2-enal (PubChem CID 115012194) has the molecular formula C8H12OS and a molecular weight of 156.25 g/mol. Its IUPAC name is (E)-3-(thian-3-yl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(thian-3-yl)prop-2-enal
PubChem CID115012194
Molecular FormulaC8H12OS
Molecular Weight156.25 g/mol
Exact Mass156.06
IUPAC Name(E)-3-(thian-3-yl)prop-2-enal
SMILESO=C/C=C/C1CCCSC1
InChIInChI=1S/C8H12OS/c9-5-1-3-8-4-2-6-10-7-8/h1,3,5,8H,2,4,6-7H2/b3-1+
InChIKeyUKGNHHVUDANGCQ-HNQUOIGGSA-N
XLogP1.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(thian-3-yl)prop-2-enal?
The IUPAC name of (E)-3-(thian-3-yl)prop-2-enal (CID 115012194) is (E)-3-(thian-3-yl)prop-2-enal.
What is the SMILES notation for (E)-3-(thian-3-yl)prop-2-enal?
The canonical SMILES for (E)-3-(thian-3-yl)prop-2-enal is O=C/C=C/C1CCCSC1.
What is the InChIKey of (E)-3-(thian-3-yl)prop-2-enal?
The InChIKey is UKGNHHVUDANGCQ-HNQUOIGGSA-N. The full InChI is InChI=1S/C8H12OS/c9-5-1-3-8-4-2-6-10-7-8/h1,3,5,8H,2,4,6-7H2/b3-1+.
What are the key properties of (E)-3-(thian-3-yl)prop-2-enal?
(E)-3-(thian-3-yl)prop-2-enal has a molecular weight of 156.25 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(thian-3-yl)prop-2-enal is sourced from PubChem (CID 115012194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).