1-ethyl-2-prop-2-ynylsulfonylbenzene

C11H12O2S — CID 82368760

IUPAC1-ethyl-2-prop-2-ynylsulfonylbenzene
SMILESC#CCS(=O)(=O)c1ccccc1CC
InChIInChI=1S/C11H12O2S/c1-3-9-14(12,13)11-8-6-5-7-10(11)4-2/h1,5-8H,4,9H2,2H3
InChIKeyFUQHXYHADVTUHW-UHFFFAOYSA-N
MW208.28 g/mol
LogP1.66
Rot. Bonds3

About 1-ethyl-2-prop-2-ynylsulfonylbenzene

1-ethyl-2-prop-2-ynylsulfonylbenzene (PubChem CID 82368760) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is 1-ethyl-2-prop-2-ynylsulfonylbenzene.

Molecular Properties

Compound Name1-ethyl-2-prop-2-ynylsulfonylbenzene
PubChem CID82368760
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name1-ethyl-2-prop-2-ynylsulfonylbenzene
SMILESC#CCS(=O)(=O)c1ccccc1CC
InChIInChI=1S/C11H12O2S/c1-3-9-14(12,13)11-8-6-5-7-10(11)4-2/h1,5-8H,4,9H2,2H3
InChIKeyFUQHXYHADVTUHW-UHFFFAOYSA-N
XLogP1.66
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 51.66
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-ethyl-2-[(2-ethylphenyl)sulfonylmethylsulfonyl]benzene
CID 87641988
1-ethyl-2-(2-methylbutan-2-ylsulfonyl)benzene
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2-ethyl-N-(1-hydroxybut-3-yn-2-yl)benzenesulfonamide
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N,N-diethyl-3-methyl-4-prop-2-ynylsulfonylaniline
CID 82368797
2-propylsulfonyl-N-prop-2-ynylaniline
CID 62141091
1-methyl-3-prop-2-ynylsulfonylbenzene
CID 82368810
(2-propylsulfonylphenyl)methanamine;hydrochloride
CID 68816477
1,2-diethylbenzene;hydrobromide
CID 174973685
N-[(2-ethylphenyl)methyl]prop-2-yn-1-amine
CID 62392759
2-ethyl-N-(4-hydroxybut-2-ynyl)benzenesulfonamide
CID 127266845
butan-2-yl 2-ethylbenzenesulfonate
CID 139720074
1,2-diethylbenzene;propa-1,2-diene
CID 174831347

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-prop-2-ynylsulfonylbenzene?
The IUPAC name of 1-ethyl-2-prop-2-ynylsulfonylbenzene (CID 82368760) is 1-ethyl-2-prop-2-ynylsulfonylbenzene.
What is the SMILES notation for 1-ethyl-2-prop-2-ynylsulfonylbenzene?
The canonical SMILES for 1-ethyl-2-prop-2-ynylsulfonylbenzene is C#CCS(=O)(=O)c1ccccc1CC.
What is the InChIKey of 1-ethyl-2-prop-2-ynylsulfonylbenzene?
The InChIKey is FUQHXYHADVTUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-3-9-14(12,13)11-8-6-5-7-10(11)4-2/h1,5-8H,4,9H2,2H3.
What are the key properties of 1-ethyl-2-prop-2-ynylsulfonylbenzene?
1-ethyl-2-prop-2-ynylsulfonylbenzene has a molecular weight of 208.28 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-prop-2-ynylsulfonylbenzene is sourced from PubChem (CID 82368760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).