(3Z)-4-ethynyl-3-(3-methylbut-2-enylidene)-2-methylidenethiophene

C12H12S — CID 130284357

IUPAC(3Z)-4-ethynyl-3-(3-methylbut-2-enylidene)-2-methylidenethiophene
SMILESC#Cc1csc(=C)/c1=C\C=C(C)C
InChIInChI=1S/C12H12S/c1-5-11-8-13-10(4)12(11)7-6-9(2)3/h1,6-8H,4H2,2-3H3/b12-7+
InChIKeyPRKBLMMBZATZND-KPKJPENVSA-N
MW188.29 g/mol
LogP1.89
Rot. Bonds1

About (3Z)-4-ethynyl-3-(3-methylbut-2-enylidene)-2-methylidenethiophene

(3Z)-4-ethynyl-3-(3-methylbut-2-enylidene)-2-methylidenethiophene (PubChem CID 130284357) has the molecular formula C12H12S and a molecular weight of 188.29 g/mol. Its IUPAC name is (3Z)-4-ethynyl-3-(3-methylbut-2-enylidene)-2-methylidenethiophene.

Molecular Properties

Compound Name(3Z)-4-ethynyl-3-(3-methylbut-2-enylidene)-2-methylidenethiophene
PubChem CID130284357
Molecular FormulaC12H12S
Molecular Weight188.29 g/mol
Exact Mass188.07
IUPAC Name(3Z)-4-ethynyl-3-(3-methylbut-2-enylidene)-2-methylidenethiophene
SMILESC#Cc1csc(=C)/c1=C\C=C(C)C
InChIInChI=1S/C12H12S/c1-5-11-8-13-10(4)12(11)7-6-9(2)3/h1,6-8H,4H2,2-3H3/b12-7+
InChIKeyPRKBLMMBZATZND-KPKJPENVSA-N
XLogP1.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-4-ethynyl-3-(3-methylbut-2-enylidene)-2-methylidenethiophene?
The IUPAC name of (3Z)-4-ethynyl-3-(3-methylbut-2-enylidene)-2-methylidenethiophene (CID 130284357) is (3Z)-4-ethynyl-3-(3-methylbut-2-enylidene)-2-methylidenethiophene.
What is the SMILES notation for (3Z)-4-ethynyl-3-(3-methylbut-2-enylidene)-2-methylidenethiophene?
The canonical SMILES for (3Z)-4-ethynyl-3-(3-methylbut-2-enylidene)-2-methylidenethiophene is C#Cc1csc(=C)/c1=C\C=C(C)C.
What is the InChIKey of (3Z)-4-ethynyl-3-(3-methylbut-2-enylidene)-2-methylidenethiophene?
The InChIKey is PRKBLMMBZATZND-KPKJPENVSA-N. The full InChI is InChI=1S/C12H12S/c1-5-11-8-13-10(4)12(11)7-6-9(2)3/h1,6-8H,4H2,2-3H3/b12-7+.
What are the key properties of (3Z)-4-ethynyl-3-(3-methylbut-2-enylidene)-2-methylidenethiophene?
(3Z)-4-ethynyl-3-(3-methylbut-2-enylidene)-2-methylidenethiophene has a molecular weight of 188.29 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-ethynyl-3-(3-methylbut-2-enylidene)-2-methylidenethiophene is sourced from PubChem (CID 130284357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).