1-(thian-2-yl)pent-4-yn-1-one

C10H14OS — CID 80622072

IUPAC1-(thian-2-yl)pent-4-yn-1-one
SMILESC#CCCC(=O)C1CCCCS1
InChIInChI=1S/C10H14OS/c1-2-3-6-9(11)10-7-4-5-8-12-10/h1,10H,3-8H2
InChIKeyLWHRQPLSMYMZOH-UHFFFAOYSA-N
MW182.29 g/mol
LogP2.25
Rot. Bonds3

About 1-(thian-2-yl)pent-4-yn-1-one

1-(thian-2-yl)pent-4-yn-1-one (PubChem CID 80622072) has the molecular formula C10H14OS and a molecular weight of 182.29 g/mol. Its IUPAC name is 1-(thian-2-yl)pent-4-yn-1-one.

Molecular Properties

Compound Name1-(thian-2-yl)pent-4-yn-1-one
PubChem CID80622072
Molecular FormulaC10H14OS
Molecular Weight182.29 g/mol
Exact Mass182.08
IUPAC Name1-(thian-2-yl)pent-4-yn-1-one
SMILESC#CCCC(=O)C1CCCCS1
InChIInChI=1S/C10H14OS/c1-2-3-6-9(11)10-7-4-5-8-12-10/h1,10H,3-8H2
InChIKeyLWHRQPLSMYMZOH-UHFFFAOYSA-N
XLogP2.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cycloheptylpent-4-yn-1-one
CID 65398839
1-(thiolan-2-yl)dodecan-1-one
CID 65427493
4,4-dimethyl-1-(thiolan-2-yl)pentan-1-one
CID 80621706
1-(9-thiabicyclo[3.3.1]nonan-3-yl)pent-4-yn-1-one
CID 171938391
1-(thiolan-2-yl)heptan-1-one
CID 80621940
1-(oxan-2-yl)pent-4-yn-1-one
CID 86584815
2-ethoxy-1-(thian-2-yl)ethanone
CID 80622426
thiane-2-carboxamide
CID 54328325
1-cyclohexylhex-5-yn-1-one
CID 10354296
1-(2,2-dimethylcyclopentyl)pent-4-yn-1-one
CID 107186959
1-(thiolan-2-yl)oct-7-en-1-one
CID 57023203
1-(2-aminocyclopentyl)pent-4-yn-1-one
CID 116580266

Frequently Asked Questions

What is the IUPAC name of 1-(thian-2-yl)pent-4-yn-1-one?
The IUPAC name of 1-(thian-2-yl)pent-4-yn-1-one (CID 80622072) is 1-(thian-2-yl)pent-4-yn-1-one.
What is the SMILES notation for 1-(thian-2-yl)pent-4-yn-1-one?
The canonical SMILES for 1-(thian-2-yl)pent-4-yn-1-one is C#CCCC(=O)C1CCCCS1.
What is the InChIKey of 1-(thian-2-yl)pent-4-yn-1-one?
The InChIKey is LWHRQPLSMYMZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14OS/c1-2-3-6-9(11)10-7-4-5-8-12-10/h1,10H,3-8H2.
What are the key properties of 1-(thian-2-yl)pent-4-yn-1-one?
1-(thian-2-yl)pent-4-yn-1-one has a molecular weight of 182.29 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thian-2-yl)pent-4-yn-1-one is sourced from PubChem (CID 80622072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).