4-(thian-3-yl)but-3-en-2-one

C9H14OS — CID 57046565

IUPAC4-(thian-3-yl)but-3-en-2-one
SMILESCC(=O)C=CC1CCCSC1
InChIInChI=1S/C9H14OS/c1-8(10)4-5-9-3-2-6-11-7-9/h4-5,9H,2-3,6-7H2,1H3
InChIKeyOFRGHVLUBPEFPT-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.27
Rot. Bonds2

About 4-(thian-3-yl)but-3-en-2-one

4-(thian-3-yl)but-3-en-2-one (PubChem CID 57046565) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is 4-(thian-3-yl)but-3-en-2-one.

Molecular Properties

Compound Name4-(thian-3-yl)but-3-en-2-one
PubChem CID57046565
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC Name4-(thian-3-yl)but-3-en-2-one
SMILESCC(=O)C=CC1CCCSC1
InChIInChI=1S/C9H14OS/c1-8(10)4-5-9-3-2-6-11-7-9/h4-5,9H,2-3,6-7H2,1H3
InChIKeyOFRGHVLUBPEFPT-UHFFFAOYSA-N
XLogP2.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(thian-3-yl)but-3-en-2-one?
The IUPAC name of 4-(thian-3-yl)but-3-en-2-one (CID 57046565) is 4-(thian-3-yl)but-3-en-2-one.
What is the SMILES notation for 4-(thian-3-yl)but-3-en-2-one?
The canonical SMILES for 4-(thian-3-yl)but-3-en-2-one is CC(=O)C=CC1CCCSC1.
What is the InChIKey of 4-(thian-3-yl)but-3-en-2-one?
The InChIKey is OFRGHVLUBPEFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS/c1-8(10)4-5-9-3-2-6-11-7-9/h4-5,9H,2-3,6-7H2,1H3.
What are the key properties of 4-(thian-3-yl)but-3-en-2-one?
4-(thian-3-yl)but-3-en-2-one has a molecular weight of 170.28 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thian-3-yl)but-3-en-2-one is sourced from PubChem (CID 57046565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).