3-buta-1,3-dien-2-ylthiophene;ethane;prop-1-ene

C13H20S — CID 143157871

IUPAC3-buta-1,3-dien-2-ylthiophene;ethane;prop-1-ene
SMILESC=CC.C=CC(=C)c1ccsc1.CC
InChIInChI=1S/C8H8S.C3H6.C2H6/c1-3-7(2)8-4-5-9-6-8;1-3-2;1-2/h3-6H,1-2H2;3H,1H2,2H3;1-2H3
InChIKeyZAQJFZVRJINNHO-UHFFFAOYSA-N
MW208.37 g/mol
LogP5.17
Rot. Bonds2

About 3-buta-1,3-dien-2-ylthiophene;ethane;prop-1-ene

3-buta-1,3-dien-2-ylthiophene;ethane;prop-1-ene (PubChem CID 143157871) has the molecular formula C13H20S and a molecular weight of 208.37 g/mol. Its IUPAC name is 3-buta-1,3-dien-2-ylthiophene;ethane;prop-1-ene.

Molecular Properties

Compound Name3-buta-1,3-dien-2-ylthiophene;ethane;prop-1-ene
PubChem CID143157871
Molecular FormulaC13H20S
Molecular Weight208.37 g/mol
Exact Mass208.13
IUPAC Name3-buta-1,3-dien-2-ylthiophene;ethane;prop-1-ene
SMILESC=CC.C=CC(=C)c1ccsc1.CC
InChIInChI=1S/C8H8S.C3H6.C2H6/c1-3-7(2)8-4-5-9-6-8;1-3-2;1-2/h3-6H,1-2H2;3H,1H2,2H3;1-2H3
InChIKeyZAQJFZVRJINNHO-UHFFFAOYSA-N
XLogP5.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500208.37
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(1E)-2-thiophen-3-ylbuta-1,3-dienyl]ethanimine
CID 142049337
but-1-ene;2-thiophen-3-ylprop-2-en-1-imine
CID 143157882
2-methyl-1-thiophen-3-ylprop-2-en-1-one
CID 69300570
3-but-1-en-2-ylthiophene
CID 91086928
(2E)-2-ethylidene-1-thiophen-3-ylpentan-1-one
CID 125485859
2-thiophen-3-ylbut-2-enal
CID 173416997
[amino(thiophen-3-yl)methylidene]azanium
CID 6932604
(E)-4-[1-methyl-5-[(1E)-3-thiophen-3-ylbuta-1,3-dienyl]pyrrol-2-yl]but-3-en-2-one
CID 153397262
N-[(Z)-1-thiophen-3-ylprop-1-enyl]propan-1-imine
CID 143220817
3-(1-chloro-2-iodoethenyl)thiophene
CID 175317820
S-(2-methyl-3-thiophen-3-ylbut-3-en-2-yl)thiohydroxylamine
CID 175263837
buta-1,3-diene;1-buta-1,3-dien-2-yl-4-methylbenzene
CID 174224739

Frequently Asked Questions

What is the IUPAC name of 3-buta-1,3-dien-2-ylthiophene;ethane;prop-1-ene?
The IUPAC name of 3-buta-1,3-dien-2-ylthiophene;ethane;prop-1-ene (CID 143157871) is 3-buta-1,3-dien-2-ylthiophene;ethane;prop-1-ene.
What is the SMILES notation for 3-buta-1,3-dien-2-ylthiophene;ethane;prop-1-ene?
The canonical SMILES for 3-buta-1,3-dien-2-ylthiophene;ethane;prop-1-ene is C=CC.C=CC(=C)c1ccsc1.CC.
What is the InChIKey of 3-buta-1,3-dien-2-ylthiophene;ethane;prop-1-ene?
The InChIKey is ZAQJFZVRJINNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8S.C3H6.C2H6/c1-3-7(2)8-4-5-9-6-8;1-3-2;1-2/h3-6H,1-2H2;3H,1H2,2H3;1-2H3.
What are the key properties of 3-buta-1,3-dien-2-ylthiophene;ethane;prop-1-ene?
3-buta-1,3-dien-2-ylthiophene;ethane;prop-1-ene has a molecular weight of 208.37 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-buta-1,3-dien-2-ylthiophene;ethane;prop-1-ene is sourced from PubChem (CID 143157871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).