4-methyl-1-(4-methylpent-4-en-2-ynylsulfonyl)penta-1,2,4-triene

C12H14O2S — CID 11601004

IUPAC4-methyl-1-(4-methylpent-4-en-2-ynylsulfonyl)penta-1,2,4-triene
SMILESC=C(C)C#CCS(=O)(=O)C=C=CC(=C)C
InChIInChI=1S/C12H14O2S/c1-11(2)7-5-9-15(13,14)10-6-8-12(3)4/h7,9H,1,3,10H2,2,4H3
InChIKeyWZKIAOPYAOBCQZ-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.23
Rot. Bonds3

About 4-methyl-1-(4-methylpent-4-en-2-ynylsulfonyl)penta-1,2,4-triene

4-methyl-1-(4-methylpent-4-en-2-ynylsulfonyl)penta-1,2,4-triene (PubChem CID 11601004) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 4-methyl-1-(4-methylpent-4-en-2-ynylsulfonyl)penta-1,2,4-triene.

Molecular Properties

Compound Name4-methyl-1-(4-methylpent-4-en-2-ynylsulfonyl)penta-1,2,4-triene
PubChem CID11601004
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name4-methyl-1-(4-methylpent-4-en-2-ynylsulfonyl)penta-1,2,4-triene
SMILESC=C(C)C#CCS(=O)(=O)C=C=CC(=C)C
InChIInChI=1S/C12H14O2S/c1-11(2)7-5-9-15(13,14)10-6-8-12(3)4/h7,9H,1,3,10H2,2,4H3
InChIKeyWZKIAOPYAOBCQZ-UHFFFAOYSA-N
XLogP2.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-methyl-1-(4-methylpent-4-en-2-ynylsulfonyl)penta-1,2,4-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-dimethylocta-1,3,4-triene
CID 123341951
6-chloro-2-methylhexa-1,3,4-triene
CID 55301873
2-methylocta-1,6-dien-3-yne
CID 71335770
1,1,1-trifluoro-N-(5-methylhex-5-en-3-ynyl)methanesulfonamide
CID 86049844
trimethyl(4-methylpent-4-en-2-ynyl)azanium
CID 13214284
N-(4-methylpenta-1,2,4-trienyl)methanimine
CID 143707484
3-methylbuta-1,3-diene-1-thione
CID 14644483
9-methyldec-9-en-1,7-diyn-3-one
CID 14925094
(3Z)-2,4,8-trimethyl-5-methylidenenona-1,3,8-trien-6-yne
CID 144950262
5-(2-chloroethoxy)-2-methylpent-1-en-3-yne
CID 55303749
ethenesulfonic acid;2-methylbuta-1,3-diene
CID 162209988
2-methyl(113C)prop-2-enal
CID 71749931

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(4-methylpent-4-en-2-ynylsulfonyl)penta-1,2,4-triene?
The IUPAC name of 4-methyl-1-(4-methylpent-4-en-2-ynylsulfonyl)penta-1,2,4-triene (CID 11601004) is 4-methyl-1-(4-methylpent-4-en-2-ynylsulfonyl)penta-1,2,4-triene.
What is the SMILES notation for 4-methyl-1-(4-methylpent-4-en-2-ynylsulfonyl)penta-1,2,4-triene?
The canonical SMILES for 4-methyl-1-(4-methylpent-4-en-2-ynylsulfonyl)penta-1,2,4-triene is C=C(C)C#CCS(=O)(=O)C=C=CC(=C)C.
What is the InChIKey of 4-methyl-1-(4-methylpent-4-en-2-ynylsulfonyl)penta-1,2,4-triene?
The InChIKey is WZKIAOPYAOBCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c1-11(2)7-5-9-15(13,14)10-6-8-12(3)4/h7,9H,1,3,10H2,2,4H3.
What are the key properties of 4-methyl-1-(4-methylpent-4-en-2-ynylsulfonyl)penta-1,2,4-triene?
4-methyl-1-(4-methylpent-4-en-2-ynylsulfonyl)penta-1,2,4-triene has a molecular weight of 222.31 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(4-methylpent-4-en-2-ynylsulfonyl)penta-1,2,4-triene is sourced from PubChem (CID 11601004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).