1-(3-chlorothiophen-2-yl)pent-3-yn-1-one

C9H7ClOS — CID 114964884

IUPAC1-(3-chlorothiophen-2-yl)pent-3-yn-1-one
SMILESCC#CCC(=O)c1sccc1Cl
InChIInChI=1S/C9H7ClOS/c1-2-3-4-8(11)9-7(10)5-6-12-9/h5-6H,4H2,1H3
InChIKeyIWEJFCUYMYEVLM-UHFFFAOYSA-N
MW198.67 g/mol
LogP3.00
Rot. Bonds2

About 1-(3-chlorothiophen-2-yl)pent-3-yn-1-one

1-(3-chlorothiophen-2-yl)pent-3-yn-1-one (PubChem CID 114964884) has the molecular formula C9H7ClOS and a molecular weight of 198.67 g/mol. Its IUPAC name is 1-(3-chlorothiophen-2-yl)pent-3-yn-1-one.

Molecular Properties

Compound Name1-(3-chlorothiophen-2-yl)pent-3-yn-1-one
PubChem CID114964884
Molecular FormulaC9H7ClOS
Molecular Weight198.67 g/mol
Exact Mass197.99
IUPAC Name1-(3-chlorothiophen-2-yl)pent-3-yn-1-one
SMILESCC#CCC(=O)c1sccc1Cl
InChIInChI=1S/C9H7ClOS/c1-2-3-4-8(11)9-7(10)5-6-12-9/h5-6H,4H2,1H3
InChIKeyIWEJFCUYMYEVLM-UHFFFAOYSA-N
XLogP3.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.67
LogP ≤ 53.00
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-(3-chlorothiophen-2-yl)-2-methylsulfanylethanone
CID 80645182
1-(2-bromothiophen-3-yl)pent-3-yn-1-one
CID 164654262
[2-(3-chlorothiophen-2-yl)-2-oxoethyl] thiocyanate
CID 18526226
3-amino-1-(3-chlorothiophen-2-yl)-4-methylpentan-1-one
CID 107361549
1-(3-chlorothiophen-2-yl)-3,4,4-trimethylpentan-1-one
CID 80529884
3-amino-1-(3-chlorothiophen-2-yl)-4,4-dimethylpentan-1-one
CID 107361556
1-(3-chlorothiophen-2-yl)-4-methoxy-3-methylbutan-1-one
CID 107361618
1-(3-chlorothiophen-2-yl)-2-(4-methoxyphenyl)ethanone
CID 80530028
2-butan-2-ylsulfanyl-1-(3-chlorothiophen-2-yl)ethanone
CID 107359344
1-(3-chlorothiophen-2-yl)-2-(5-chlorothiophen-2-yl)ethanone
CID 114967489
1-(3-chlorothiophen-2-yl)-2-(3,4-dichlorophenyl)ethanone
CID 80529728
1-(2-chloro-4-methylphenyl)pent-3-yn-1-one
CID 106864833

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorothiophen-2-yl)pent-3-yn-1-one?
The IUPAC name of 1-(3-chlorothiophen-2-yl)pent-3-yn-1-one (CID 114964884) is 1-(3-chlorothiophen-2-yl)pent-3-yn-1-one.
What is the SMILES notation for 1-(3-chlorothiophen-2-yl)pent-3-yn-1-one?
The canonical SMILES for 1-(3-chlorothiophen-2-yl)pent-3-yn-1-one is CC#CCC(=O)c1sccc1Cl.
What is the InChIKey of 1-(3-chlorothiophen-2-yl)pent-3-yn-1-one?
The InChIKey is IWEJFCUYMYEVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClOS/c1-2-3-4-8(11)9-7(10)5-6-12-9/h5-6H,4H2,1H3.
What are the key properties of 1-(3-chlorothiophen-2-yl)pent-3-yn-1-one?
1-(3-chlorothiophen-2-yl)pent-3-yn-1-one has a molecular weight of 198.67 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorothiophen-2-yl)pent-3-yn-1-one is sourced from PubChem (CID 114964884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).