(2E,3Z)-2-but-2-enylidene-3-ethylidene-4,5-dihydro-1-benzothiophene

C14H16S — CID 139390573

IUPAC(2E,3Z)-2-but-2-enylidene-3-ethylidene-4,5-dihydro-1-benzothiophene
SMILESCC=C/C=c1/sc2c(/c1=C/C)CCC=C2
InChIInChI=1S/C14H16S/c1-3-5-9-13-11(4-2)12-8-6-7-10-14(12)15-13/h3-5,7,9-10H,6,8H2,1-2H3/b5-3?,11-4-,13-9+
InChIKeyQGZGVPBLBXQOMM-IOOBTTQYSA-N
MW216.35 g/mol
LogP2.86
Rot. Bonds1

About (2E,3Z)-2-but-2-enylidene-3-ethylidene-4,5-dihydro-1-benzothiophene

(2E,3Z)-2-but-2-enylidene-3-ethylidene-4,5-dihydro-1-benzothiophene (PubChem CID 139390573) has the molecular formula C14H16S and a molecular weight of 216.35 g/mol. Its IUPAC name is (2E,3Z)-2-but-2-enylidene-3-ethylidene-4,5-dihydro-1-benzothiophene.

Molecular Properties

Compound Name(2E,3Z)-2-but-2-enylidene-3-ethylidene-4,5-dihydro-1-benzothiophene
PubChem CID139390573
Molecular FormulaC14H16S
Molecular Weight216.35 g/mol
Exact Mass216.10
IUPAC Name(2E,3Z)-2-but-2-enylidene-3-ethylidene-4,5-dihydro-1-benzothiophene
SMILESCC=C/C=c1/sc2c(/c1=C/C)CCC=C2
InChIInChI=1S/C14H16S/c1-3-5-9-13-11(4-2)12-8-6-7-10-14(12)15-13/h3-5,7,9-10H,6,8H2,1-2H3/b5-3?,11-4-,13-9+
InChIKeyQGZGVPBLBXQOMM-IOOBTTQYSA-N
XLogP2.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-2-but-2-enylidene-3-ethylidene-4,5-dihydro-1-benzothiophene?
The IUPAC name of (2E,3Z)-2-but-2-enylidene-3-ethylidene-4,5-dihydro-1-benzothiophene (CID 139390573) is (2E,3Z)-2-but-2-enylidene-3-ethylidene-4,5-dihydro-1-benzothiophene.
What is the SMILES notation for (2E,3Z)-2-but-2-enylidene-3-ethylidene-4,5-dihydro-1-benzothiophene?
The canonical SMILES for (2E,3Z)-2-but-2-enylidene-3-ethylidene-4,5-dihydro-1-benzothiophene is CC=C/C=c1/sc2c(/c1=C/C)CCC=C2.
What is the InChIKey of (2E,3Z)-2-but-2-enylidene-3-ethylidene-4,5-dihydro-1-benzothiophene?
The InChIKey is QGZGVPBLBXQOMM-IOOBTTQYSA-N. The full InChI is InChI=1S/C14H16S/c1-3-5-9-13-11(4-2)12-8-6-7-10-14(12)15-13/h3-5,7,9-10H,6,8H2,1-2H3/b5-3?,11-4-,13-9+.
What are the key properties of (2E,3Z)-2-but-2-enylidene-3-ethylidene-4,5-dihydro-1-benzothiophene?
(2E,3Z)-2-but-2-enylidene-3-ethylidene-4,5-dihydro-1-benzothiophene has a molecular weight of 216.35 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-2-but-2-enylidene-3-ethylidene-4,5-dihydro-1-benzothiophene is sourced from PubChem (CID 139390573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).