(3E)-3-ethylsulfonyl-2-methylhexa-1,3,5-triene

C9H14O2S — CID 142012275

IUPAC(3E)-3-ethylsulfonyl-2-methylhexa-1,3,5-triene
SMILESC=C/C=C(\C(=C)C)S(=O)(=O)CC
InChIInChI=1S/C9H14O2S/c1-5-7-9(8(3)4)12(10,11)6-2/h5,7H,1,3,6H2,2,4H3/b9-7+
InChIKeyCZEAWPNQJXXYHC-VQHVLOKHSA-N
MW186.28 g/mol
LogP2.07
Rot. Bonds4

About (3E)-3-ethylsulfonyl-2-methylhexa-1,3,5-triene

(3E)-3-ethylsulfonyl-2-methylhexa-1,3,5-triene (PubChem CID 142012275) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is (3E)-3-ethylsulfonyl-2-methylhexa-1,3,5-triene.

Molecular Properties

Compound Name(3E)-3-ethylsulfonyl-2-methylhexa-1,3,5-triene
PubChem CID142012275
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC Name(3E)-3-ethylsulfonyl-2-methylhexa-1,3,5-triene
SMILESC=C/C=C(\C(=C)C)S(=O)(=O)CC
InChIInChI=1S/C9H14O2S/c1-5-7-9(8(3)4)12(10,11)6-2/h5,7H,1,3,6H2,2,4H3/b9-7+
InChIKeyCZEAWPNQJXXYHC-VQHVLOKHSA-N
XLogP2.07
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Thiophene, 2,5-dihydro-2,4-dimethyl-, 1,1-dioxide
CID 24839
3-Ethyl-2,5-dihydrothiophene 1,1-dioxide
CID 2724015
3,4-Dimethyl-2-prop-2-enyl-2,5-dihydrothiophene 1,1-dioxide
CID 6420227
(E,4S)-4-tert-butylsulfonylpent-2-ene
CID 138969022
3-Vinyl-2,5-dihydrothiophene 1,1-dioxide
CID 13809521
5-Isopropenyl-2,3-dihydrothiophene 1,1-dioxide
CID 14362067
Dimethyl-thio-pyron
CID 129638026
(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
6-(Ethylsulfonylmethyl)-2-fluorocyclohexa-1,3-diene
CID 91585917
5-Methylsulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 91611796

Frequently Asked Questions

What is the IUPAC name of (3E)-3-ethylsulfonyl-2-methylhexa-1,3,5-triene?
The IUPAC name of (3E)-3-ethylsulfonyl-2-methylhexa-1,3,5-triene (CID 142012275) is (3E)-3-ethylsulfonyl-2-methylhexa-1,3,5-triene.
What is the SMILES notation for (3E)-3-ethylsulfonyl-2-methylhexa-1,3,5-triene?
The canonical SMILES for (3E)-3-ethylsulfonyl-2-methylhexa-1,3,5-triene is C=C/C=C(\C(=C)C)S(=O)(=O)CC.
What is the InChIKey of (3E)-3-ethylsulfonyl-2-methylhexa-1,3,5-triene?
The InChIKey is CZEAWPNQJXXYHC-VQHVLOKHSA-N. The full InChI is InChI=1S/C9H14O2S/c1-5-7-9(8(3)4)12(10,11)6-2/h5,7H,1,3,6H2,2,4H3/b9-7+.
What are the key properties of (3E)-3-ethylsulfonyl-2-methylhexa-1,3,5-triene?
(3E)-3-ethylsulfonyl-2-methylhexa-1,3,5-triene has a molecular weight of 186.28 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-ethylsulfonyl-2-methylhexa-1,3,5-triene is sourced from PubChem (CID 142012275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).