2-[(1Z)-buta-1,3-dienyl]-5-methyl-3-propylthiophene;ethane

C14H22S — CID 143369504

IUPAC2-[(1Z)-buta-1,3-dienyl]-5-methyl-3-propylthiophene;ethane
SMILESC=C/C=C\c1sc(C)cc1CCC.CC
InChIInChI=1S/C12H16S.C2H6/c1-4-6-8-12-11(7-5-2)9-10(3)13-12;1-2/h4,6,8-9H,1,5,7H2,2-3H3;1-2H3/b8-6-;
InChIKeyAVNGCXQBNNZBIE-PHZXCRFESA-N
MW222.40 g/mol
LogP5.23
Rot. Bonds4

About 2-[(1Z)-buta-1,3-dienyl]-5-methyl-3-propylthiophene;ethane

2-[(1Z)-buta-1,3-dienyl]-5-methyl-3-propylthiophene;ethane (PubChem CID 143369504) has the molecular formula C14H22S and a molecular weight of 222.40 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-5-methyl-3-propylthiophene;ethane.

Molecular Properties

Compound Name2-[(1Z)-buta-1,3-dienyl]-5-methyl-3-propylthiophene;ethane
PubChem CID143369504
Molecular FormulaC14H22S
Molecular Weight222.40 g/mol
Exact Mass222.14
IUPAC Name2-[(1Z)-buta-1,3-dienyl]-5-methyl-3-propylthiophene;ethane
SMILESC=C/C=C\c1sc(C)cc1CCC.CC
InChIInChI=1S/C12H16S.C2H6/c1-4-6-8-12-11(7-5-2)9-10(3)13-12;1-2/h4,6,8-9H,1,5,7H2,2-3H3;1-2H3/b8-6-;
InChIKeyAVNGCXQBNNZBIE-PHZXCRFESA-N
XLogP5.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500222.40
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(1Z)-buta-1,3-dienyl]-5-methyl-3-propylthiophene;ethane 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

1-[(1E)-buta-1,3-dienyl]-2-propylbenzene
CID 173472547
3-dodecyl-2-[(E)-2-[3-dodecyl-5-[3-dodecyl-5-[5-[5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]-5-methylthiophene
CID 88869859
2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-bis(ethenyl)thiophene
CID 131983585
5-[(1Z)-buta-1,3-dienyl]-2,4-dimethyl-1,3-thiazole;ethane
CID 143165209
1-[(1E)-buta-1,3-dienyl]-3-propylbenzene
CID 173472577
5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1,3-thiazole;ethane;propane
CID 170620892
but-1-ene;2,4-dimethyl-1-propylbenzene;ethane
CID 165130204
3-ethenyl-5-methyl-2-prop-1-enylthiophene
CID 123809653
4-[(1Z)-buta-1,3-dienyl]-5-methylthiophen-2-amine
CID 138552173
4-[(1Z)-buta-1,3-dienyl]-2-iodo-5-methyl-1,3-thiazole
CID 126737609
2-methyl-5-propylthieno[3,2-b]thiophene
CID 152905124
2,5-dimethyl-3-(2-propoxyethyl)thiophene
CID 59303942

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-5-methyl-3-propylthiophene;ethane?
The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-5-methyl-3-propylthiophene;ethane (CID 143369504) is 2-[(1Z)-buta-1,3-dienyl]-5-methyl-3-propylthiophene;ethane.
What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-5-methyl-3-propylthiophene;ethane?
The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-5-methyl-3-propylthiophene;ethane is C=C/C=C\c1sc(C)cc1CCC.CC.
What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-5-methyl-3-propylthiophene;ethane?
The InChIKey is AVNGCXQBNNZBIE-PHZXCRFESA-N. The full InChI is InChI=1S/C12H16S.C2H6/c1-4-6-8-12-11(7-5-2)9-10(3)13-12;1-2/h4,6,8-9H,1,5,7H2,2-3H3;1-2H3/b8-6-;.
What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-5-methyl-3-propylthiophene;ethane?
2-[(1Z)-buta-1,3-dienyl]-5-methyl-3-propylthiophene;ethane has a molecular weight of 222.40 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-buta-1,3-dienyl]-5-methyl-3-propylthiophene;ethane is sourced from PubChem (CID 143369504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).