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

C9H7BrOS — CID 164654262

IUPAC1-(2-bromothiophen-3-yl)pent-3-yn-1-one
SMILESCC#CCC(=O)c1ccsc1Br
InChIInChI=1S/C9H7BrOS/c1-2-3-4-8(11)7-5-6-12-9(7)10/h5-6H,4H2,1H3
InChIKeyDYJFVLNEONXBRZ-UHFFFAOYSA-N
MW243.12 g/mol
LogP3.11
Rot. Bonds2

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

1-(2-bromothiophen-3-yl)pent-3-yn-1-one (PubChem CID 164654262) has the molecular formula C9H7BrOS and a molecular weight of 243.12 g/mol. Its IUPAC name is 1-(2-bromothiophen-3-yl)pent-3-yn-1-one.

Molecular Properties

Compound Name1-(2-bromothiophen-3-yl)pent-3-yn-1-one
PubChem CID164654262
Molecular FormulaC9H7BrOS
Molecular Weight243.12 g/mol
Exact Mass241.94
IUPAC Name1-(2-bromothiophen-3-yl)pent-3-yn-1-one
SMILESCC#CCC(=O)c1ccsc1Br
InChIInChI=1S/C9H7BrOS/c1-2-3-4-8(11)7-5-6-12-9(7)10/h5-6H,4H2,1H3
InChIKeyDYJFVLNEONXBRZ-UHFFFAOYSA-N
XLogP3.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.12
LogP ≤ 53.11
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

2-Bromo-1-(thiophen-3-yl)ethan-1-one
CID 2776379
2-Propyn-1-one, 1-(5-bromo-2-thienyl)-3-phenyl-
CID 210951
1-(2-Bromothiophen-3-yl)ethan-1-one
CID 12079025
1-(5-Bromo-2-iodothiophen-3-yl)ethan-1-one
CID 165997422
1-(2,5-Dibromothiophen-3-yl)-4,4,4-trifluorobutan-1-one
CID 65712716
1-(5-Bromothiophen-3-yl)-4,4,4-trifluorobutan-1-one
CID 105106783
1-(2,5-Dibromothiophen-3-yl)-2,2-difluoropropan-1-one
CID 126992781
1-(2,5-Dibromothiophen-3-yl)-3,3-difluorobutan-1-one
CID 130673440
1-(2-Bromothiophen-3-yl)-2,2,2-trifluoroethan-1-one
CID 130730212
1-(2,5-Dibromothiophen-3-yl)-3,3-difluoro-2-methylbutan-1-one
CID 131172372
(2,5-Dibromothiophen-3-yl)-(2-fluoro-1-methylcyclopropyl)methanone
CID 131223609
2,2,2-Trifluoro-1-[5-(methylidene-lambda3-bromanyl)thiophen-3-yl]ethanone
CID 153671224

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromothiophen-3-yl)pent-3-yn-1-one?
The IUPAC name of 1-(2-bromothiophen-3-yl)pent-3-yn-1-one (CID 164654262) is 1-(2-bromothiophen-3-yl)pent-3-yn-1-one.
What is the SMILES notation for 1-(2-bromothiophen-3-yl)pent-3-yn-1-one?
The canonical SMILES for 1-(2-bromothiophen-3-yl)pent-3-yn-1-one is CC#CCC(=O)c1ccsc1Br.
What is the InChIKey of 1-(2-bromothiophen-3-yl)pent-3-yn-1-one?
The InChIKey is DYJFVLNEONXBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrOS/c1-2-3-4-8(11)7-5-6-12-9(7)10/h5-6H,4H2,1H3.
What are the key properties of 1-(2-bromothiophen-3-yl)pent-3-yn-1-one?
1-(2-bromothiophen-3-yl)pent-3-yn-1-one has a molecular weight of 243.12 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromothiophen-3-yl)pent-3-yn-1-one is sourced from PubChem (CID 164654262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).