3-methyl-1-penta-2,4-dienylsulfonylbuta-1,3-diene

C10H14O2S — CID 152779777

IUPAC3-methyl-1-penta-2,4-dienylsulfonylbuta-1,3-diene
SMILESC=CC=CCS(=O)(=O)C=CC(=C)C
InChIInChI=1S/C10H14O2S/c1-4-5-6-8-13(11,12)9-7-10(2)3/h4-7,9H,1-2,8H2,3H3
InChIKeyJJBILAVOIINDPK-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.23
Rot. Bonds5

About 3-methyl-1-penta-2,4-dienylsulfonylbuta-1,3-diene

3-methyl-1-penta-2,4-dienylsulfonylbuta-1,3-diene (PubChem CID 152779777) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is 3-methyl-1-penta-2,4-dienylsulfonylbuta-1,3-diene.

Molecular Properties

Compound Name3-methyl-1-penta-2,4-dienylsulfonylbuta-1,3-diene
PubChem CID152779777
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Name3-methyl-1-penta-2,4-dienylsulfonylbuta-1,3-diene
SMILESC=CC=CCS(=O)(=O)C=CC(=C)C
InChIInChI=1S/C10H14O2S/c1-4-5-6-8-13(11,12)9-7-10(2)3/h4-7,9H,1-2,8H2,3H3
InChIKeyJJBILAVOIINDPK-UHFFFAOYSA-N
XLogP2.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.23
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

(3Z,7Z,11Z)-2-methyl-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaene
CID 143476273
3-methylbuta-1,3-dienylsulfonyl 3-methylbuta-1,3-diene-1-sulfonate
CID 87131613
2-methylpenta-1,3-diene;penta-1,3-diene
CID 158114840
[(2Z,4Z)-hepta-2,4,6-trienyl]-hydroxy-oxo-sulfanylidene-λ6-sulfane
CID 122643479
cobalt;hexa-1,3-diene
CID 174676950
(3Z,5Z)-2-methylnona-1,3,5,8-tetraene
CID 144596669
ethane-1,2-diol;(3E)-hexa-1,3-diene
CID 87937572
(2Z,4Z)-4-methylhepta-2,4,6-triene-1-sulfonic acid
CID 90448370
hexa-1,3-diene;4-methylidenehex-2-ene
CID 174375907
trideca-5,7,10,12-tetraen-2-one
CID 175909143
(E)-N,N-bis(2-hydroxyethyl)-3-prop-2-enylsulfonylprop-2-enamide
CID 88788500
2,9-dimethyl-5,6-dimethylidenedeca-1,3,7,9-tetraene
CID 123828527

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-penta-2,4-dienylsulfonylbuta-1,3-diene?
The IUPAC name of 3-methyl-1-penta-2,4-dienylsulfonylbuta-1,3-diene (CID 152779777) is 3-methyl-1-penta-2,4-dienylsulfonylbuta-1,3-diene.
What is the SMILES notation for 3-methyl-1-penta-2,4-dienylsulfonylbuta-1,3-diene?
The canonical SMILES for 3-methyl-1-penta-2,4-dienylsulfonylbuta-1,3-diene is C=CC=CCS(=O)(=O)C=CC(=C)C.
What is the InChIKey of 3-methyl-1-penta-2,4-dienylsulfonylbuta-1,3-diene?
The InChIKey is JJBILAVOIINDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S/c1-4-5-6-8-13(11,12)9-7-10(2)3/h4-7,9H,1-2,8H2,3H3.
What are the key properties of 3-methyl-1-penta-2,4-dienylsulfonylbuta-1,3-diene?
3-methyl-1-penta-2,4-dienylsulfonylbuta-1,3-diene has a molecular weight of 198.29 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-penta-2,4-dienylsulfonylbuta-1,3-diene is sourced from PubChem (CID 152779777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).