2-hept-2-ynyl-2,5-dihydrothiophene 1,1-dioxide

C11H16O2S — CID 15650152

IUPAC2-hept-2-ynyl-2,5-dihydrothiophene 1,1-dioxide
SMILESCCCCC#CCC1C=CCS1(=O)=O
InChIInChI=1S/C11H16O2S/c1-2-3-4-5-6-8-11-9-7-10-14(11,12)13/h7,9,11H,2-4,8,10H2,1H3
InChIKeyQQWBRICBSIKNIZ-UHFFFAOYSA-N
MW212.31 g/mol
LogP1.92
Rot. Bonds3

About 2-hept-2-ynyl-2,5-dihydrothiophene 1,1-dioxide

2-hept-2-ynyl-2,5-dihydrothiophene 1,1-dioxide (PubChem CID 15650152) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is 2-hept-2-ynyl-2,5-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name2-hept-2-ynyl-2,5-dihydrothiophene 1,1-dioxide
PubChem CID15650152
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name2-hept-2-ynyl-2,5-dihydrothiophene 1,1-dioxide
SMILESCCCCC#CCC1C=CCS1(=O)=O
InChIInChI=1S/C11H16O2S/c1-2-3-4-5-6-8-11-9-7-10-14(11,12)13/h7,9,11H,2-4,8,10H2,1H3
InChIKeyQQWBRICBSIKNIZ-UHFFFAOYSA-N
XLogP1.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Thiophene, 2,5-dihydro-3-(4-methyl-3-penten-1-yl)-, 1,1-dioxide
CID 74963
(E)-2-(3,7-Dimethyl-2,6-octadienyl)-2,5-dihydro-3-methyl-thiophene 1,1-Dioxide
CID 10061907
3,4-Dimethyl-2-prop-2-enyl-2,5-dihydrothiophene 1,1-dioxide
CID 6420227
(3S)-3-tert-butylsulfonylcyclohexene
CID 10932538
(3S)-3-tert-butylsulfonylcyclopentene
CID 102116147
3-(4,8-Dimethylnona-3,7-dien-1-yl)-2,5-dihydro-1H-1lambda~6~-thiophene-1,1-dione
CID 71337813
2,5-Diethyl-2,5-dihydrothiophene 1,1-dioxide
CID 13441953
2-[(4E)-hepta-4,6-dienyl]-2,5-dihydrothiophene 1,1-dioxide
CID 11820508
2-[(E)-hept-1-enyl]-2,5-dihydrothiophene 1,1-dioxide
CID 13428434
2,5-Dipentyl-2,5-dihydrothiophene 1,1-dioxide
CID 13792329
(z)-2,5-Dihexyl-3-sulfolene
CID 13792331
1,1-Dioxide-2,5-dihydro-3-methyl-2-(3-methyl-2-butenyl)thiophene
CID 14565890

Frequently Asked Questions

What is the IUPAC name of 2-hept-2-ynyl-2,5-dihydrothiophene 1,1-dioxide?
The IUPAC name of 2-hept-2-ynyl-2,5-dihydrothiophene 1,1-dioxide (CID 15650152) is 2-hept-2-ynyl-2,5-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for 2-hept-2-ynyl-2,5-dihydrothiophene 1,1-dioxide?
The canonical SMILES for 2-hept-2-ynyl-2,5-dihydrothiophene 1,1-dioxide is CCCCC#CCC1C=CCS1(=O)=O.
What is the InChIKey of 2-hept-2-ynyl-2,5-dihydrothiophene 1,1-dioxide?
The InChIKey is QQWBRICBSIKNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-2-3-4-5-6-8-11-9-7-10-14(11,12)13/h7,9,11H,2-4,8,10H2,1H3.
What are the key properties of 2-hept-2-ynyl-2,5-dihydrothiophene 1,1-dioxide?
2-hept-2-ynyl-2,5-dihydrothiophene 1,1-dioxide has a molecular weight of 212.31 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hept-2-ynyl-2,5-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 15650152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).