3-but-2-ynylsulfonylprop-1-ynylbenzene

C13H12O2S — CID 86057005

IUPAC3-but-2-ynylsulfonylprop-1-ynylbenzene
SMILESCC#CCS(=O)(=O)CC#Cc1ccccc1
InChIInChI=1S/C13H12O2S/c1-2-3-11-16(14,15)12-7-10-13-8-5-4-6-9-13/h4-6,8-9H,11-12H2,1H3
InChIKeyWQDQOTYTJGPDLO-UHFFFAOYSA-N
MW232.30 g/mol
LogP1.48
Rot. Bonds2

About 3-but-2-ynylsulfonylprop-1-ynylbenzene

3-but-2-ynylsulfonylprop-1-ynylbenzene (PubChem CID 86057005) has the molecular formula C13H12O2S and a molecular weight of 232.30 g/mol. Its IUPAC name is 3-but-2-ynylsulfonylprop-1-ynylbenzene.

Molecular Properties

Compound Name3-but-2-ynylsulfonylprop-1-ynylbenzene
PubChem CID86057005
Molecular FormulaC13H12O2S
Molecular Weight232.30 g/mol
Exact Mass232.06
IUPAC Name3-but-2-ynylsulfonylprop-1-ynylbenzene
SMILESCC#CCS(=O)(=O)CC#Cc1ccccc1
InChIInChI=1S/C13H12O2S/c1-2-3-11-16(14,15)12-7-10-13-8-5-4-6-9-13/h4-6,8-9H,11-12H2,1H3
InChIKeyWQDQOTYTJGPDLO-UHFFFAOYSA-N
XLogP1.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.48
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

prop-1-ynylbenzene
CID 142310164
3-(3-phenylprop-2-ynylsulfonyl)thiophene
CID 122402742
1-[3-(benzenesulfonyl)prop-1-ynyl]-4-bromobenzene
CID 139886667
1-fluoro-4-(3-phenylprop-2-ynylsulfonyl)naphthalene
CID 134065711
4,4-bis(methoxymethyl)octa-1,6-diynylbenzene
CID 11369250
2,2-dimethylpropan-1-amine;ethane;prop-1-ynylbenzene
CID 143509882
4-methylpent-1-ynylbenzene
CID 12861410
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
but-2-yne;bis(prop-1-yne);prop-1-ynylbenzene
CID 167573718
nona-1,3,5,7-tetraynylbenzene
CID 102149270
1-(3-phenylprop-2-ynyl)cyclopropane-1-sulfonyl chloride
CID 165490580
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013

Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynylsulfonylprop-1-ynylbenzene?
The IUPAC name of 3-but-2-ynylsulfonylprop-1-ynylbenzene (CID 86057005) is 3-but-2-ynylsulfonylprop-1-ynylbenzene.
What is the SMILES notation for 3-but-2-ynylsulfonylprop-1-ynylbenzene?
The canonical SMILES for 3-but-2-ynylsulfonylprop-1-ynylbenzene is CC#CCS(=O)(=O)CC#Cc1ccccc1.
What is the InChIKey of 3-but-2-ynylsulfonylprop-1-ynylbenzene?
The InChIKey is WQDQOTYTJGPDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2S/c1-2-3-11-16(14,15)12-7-10-13-8-5-4-6-9-13/h4-6,8-9H,11-12H2,1H3.
What are the key properties of 3-but-2-ynylsulfonylprop-1-ynylbenzene?
3-but-2-ynylsulfonylprop-1-ynylbenzene has a molecular weight of 232.30 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-ynylsulfonylprop-1-ynylbenzene is sourced from PubChem (CID 86057005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).