3-ethenyl-7-methyl-2-[(Z)-prop-1-enyl]-4,5-didehydro-1-benzothiophene

C14H12S — CID 146516789

IUPAC3-ethenyl-7-methyl-2-[(Z)-prop-1-enyl]-4,5-didehydro-1-benzothiophene
SMILESC=Cc1c(/C=C\C)sc2c(C)cc#cc12
InChIInChI=1S/C14H12S/c1-4-7-13-11(5-2)12-9-6-8-10(3)14(12)15-13/h4-5,7-8H,2H2,1,3H3/b7-4-
InChIKeyXWKKVRMHJAHANI-DAXSKMNVSA-N
MW212.32 g/mol
LogP4.49
Rot. Bonds2

About 3-ethenyl-7-methyl-2-[(Z)-prop-1-enyl]-4,5-didehydro-1-benzothiophene

3-ethenyl-7-methyl-2-[(Z)-prop-1-enyl]-4,5-didehydro-1-benzothiophene (PubChem CID 146516789) has the molecular formula C14H12S and a molecular weight of 212.32 g/mol. Its IUPAC name is 3-ethenyl-7-methyl-2-[(Z)-prop-1-enyl]-4,5-didehydro-1-benzothiophene.

Molecular Properties

Compound Name3-ethenyl-7-methyl-2-[(Z)-prop-1-enyl]-4,5-didehydro-1-benzothiophene
PubChem CID146516789
Molecular FormulaC14H12S
Molecular Weight212.32 g/mol
Exact Mass212.07
IUPAC Name3-ethenyl-7-methyl-2-[(Z)-prop-1-enyl]-4,5-didehydro-1-benzothiophene
SMILESC=Cc1c(/C=C\C)sc2c(C)cc#cc12
InChIInChI=1S/C14H12S/c1-4-7-13-11(5-2)12-9-6-8-10(3)14(12)15-13/h4-5,7-8H,2H2,1,3H3/b7-4-
InChIKeyXWKKVRMHJAHANI-DAXSKMNVSA-N
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-7-methyl-2-[(Z)-prop-1-enyl]-4,5-didehydro-1-benzothiophene?
The IUPAC name of 3-ethenyl-7-methyl-2-[(Z)-prop-1-enyl]-4,5-didehydro-1-benzothiophene (CID 146516789) is 3-ethenyl-7-methyl-2-[(Z)-prop-1-enyl]-4,5-didehydro-1-benzothiophene.
What is the SMILES notation for 3-ethenyl-7-methyl-2-[(Z)-prop-1-enyl]-4,5-didehydro-1-benzothiophene?
The canonical SMILES for 3-ethenyl-7-methyl-2-[(Z)-prop-1-enyl]-4,5-didehydro-1-benzothiophene is C=Cc1c(/C=C\C)sc2c(C)cc#cc12.
What is the InChIKey of 3-ethenyl-7-methyl-2-[(Z)-prop-1-enyl]-4,5-didehydro-1-benzothiophene?
The InChIKey is XWKKVRMHJAHANI-DAXSKMNVSA-N. The full InChI is InChI=1S/C14H12S/c1-4-7-13-11(5-2)12-9-6-8-10(3)14(12)15-13/h4-5,7-8H,2H2,1,3H3/b7-4-.
What are the key properties of 3-ethenyl-7-methyl-2-[(Z)-prop-1-enyl]-4,5-didehydro-1-benzothiophene?
3-ethenyl-7-methyl-2-[(Z)-prop-1-enyl]-4,5-didehydro-1-benzothiophene has a molecular weight of 212.32 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-7-methyl-2-[(Z)-prop-1-enyl]-4,5-didehydro-1-benzothiophene is sourced from PubChem (CID 146516789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).