1-(thian-4-yl)pent-1-en-3-one

C10H16OS — CID 57285232

IUPAC1-(thian-4-yl)pent-1-en-3-one
SMILESCCC(=O)C=CC1CCSCC1
InChIInChI=1S/C10H16OS/c1-2-10(11)4-3-9-5-7-12-8-6-9/h3-4,9H,2,5-8H2,1H3
InChIKeyJHRIELYUVMWWFC-UHFFFAOYSA-N
MW184.30 g/mol
LogP2.66
Rot. Bonds3

About 1-(thian-4-yl)pent-1-en-3-one

1-(thian-4-yl)pent-1-en-3-one (PubChem CID 57285232) has the molecular formula C10H16OS and a molecular weight of 184.30 g/mol. Its IUPAC name is 1-(thian-4-yl)pent-1-en-3-one.

Molecular Properties

Compound Name1-(thian-4-yl)pent-1-en-3-one
PubChem CID57285232
Molecular FormulaC10H16OS
Molecular Weight184.30 g/mol
Exact Mass184.09
IUPAC Name1-(thian-4-yl)pent-1-en-3-one
SMILESCCC(=O)C=CC1CCSCC1
InChIInChI=1S/C10H16OS/c1-2-10(11)4-3-9-5-7-12-8-6-9/h3-4,9H,2,5-8H2,1H3
InChIKeyJHRIELYUVMWWFC-UHFFFAOYSA-N
XLogP2.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.30
LogP ≤ 52.66
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 1-(thian-4-yl)pent-1-en-3-one?
The IUPAC name of 1-(thian-4-yl)pent-1-en-3-one (CID 57285232) is 1-(thian-4-yl)pent-1-en-3-one.
What is the SMILES notation for 1-(thian-4-yl)pent-1-en-3-one?
The canonical SMILES for 1-(thian-4-yl)pent-1-en-3-one is CCC(=O)C=CC1CCSCC1.
What is the InChIKey of 1-(thian-4-yl)pent-1-en-3-one?
The InChIKey is JHRIELYUVMWWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16OS/c1-2-10(11)4-3-9-5-7-12-8-6-9/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 1-(thian-4-yl)pent-1-en-3-one?
1-(thian-4-yl)pent-1-en-3-one has a molecular weight of 184.30 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thian-4-yl)pent-1-en-3-one is sourced from PubChem (CID 57285232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).