2-(propylsulfonylmethyl)cyclohexa-1,3-diene

C10H16O2S — CID 164553019

IUPAC2-(propylsulfonylmethyl)cyclohexa-1,3-diene
SMILESCCCS(=O)(=O)CC1=CCCC=C1
InChIInChI=1S/C10H16O2S/c1-2-8-13(11,12)9-10-6-4-3-5-7-10/h4,6-7H,2-3,5,8-9H2,1H3
InChIKeyQHYYIASVXGTDIW-UHFFFAOYSA-N
MW200.30 g/mol
LogP2.09
Rot. Bonds4

About 2-(propylsulfonylmethyl)cyclohexa-1,3-diene

2-(propylsulfonylmethyl)cyclohexa-1,3-diene (PubChem CID 164553019) has the molecular formula C10H16O2S and a molecular weight of 200.30 g/mol. Its IUPAC name is 2-(propylsulfonylmethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(propylsulfonylmethyl)cyclohexa-1,3-diene
PubChem CID164553019
Molecular FormulaC10H16O2S
Molecular Weight200.30 g/mol
Exact Mass200.09
IUPAC Name2-(propylsulfonylmethyl)cyclohexa-1,3-diene
SMILESCCCS(=O)(=O)CC1=CCCC=C1
InChIInChI=1S/C10H16O2S/c1-2-8-13(11,12)9-10-6-4-3-5-7-10/h4,6-7H,2-3,5,8-9H2,1H3
InChIKeyQHYYIASVXGTDIW-UHFFFAOYSA-N
XLogP2.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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
(E,4S)-4-tert-butylsulfonylpent-2-ene
CID 138969022
5-Isopropenyl-2,3-dihydrothiophene 1,1-dioxide
CID 14362067
3-(4,8-Dimethylnona-3,7-dien-1-yl)-2,5-dihydro-1H-1lambda~6~-thiophene-1,1-dione
CID 71337813
(3E)-4-methyl-3-(3-methylbut-2-enylidene)thiophene 1,1-dioxide
CID 5469713
5-Ethylsulfonyl-5-fluorocyclohexa-1,3-diene
CID 69312973
5-Fluoro-5-propan-2-ylsulfonylcyclohexa-1,3-diene
CID 69315024
2-Fluoro-5-(methylsulfonylmethyl)cyclohexa-1,3-diene
CID 89073508

Frequently Asked Questions

What is the IUPAC name of 2-(propylsulfonylmethyl)cyclohexa-1,3-diene?
The IUPAC name of 2-(propylsulfonylmethyl)cyclohexa-1,3-diene (CID 164553019) is 2-(propylsulfonylmethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(propylsulfonylmethyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-(propylsulfonylmethyl)cyclohexa-1,3-diene is CCCS(=O)(=O)CC1=CCCC=C1.
What is the InChIKey of 2-(propylsulfonylmethyl)cyclohexa-1,3-diene?
The InChIKey is QHYYIASVXGTDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2S/c1-2-8-13(11,12)9-10-6-4-3-5-7-10/h4,6-7H,2-3,5,8-9H2,1H3.
What are the key properties of 2-(propylsulfonylmethyl)cyclohexa-1,3-diene?
2-(propylsulfonylmethyl)cyclohexa-1,3-diene has a molecular weight of 200.30 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propylsulfonylmethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 164553019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).