[3-[(Z)-but-1-enyl]-1-benzothiophen-2-yl]methanimine

C13H13NS — CID 138722950

IUPAC[3-[(Z)-but-1-enyl]-1-benzothiophen-2-yl]methanimine
SMILES[H]/N=C/c1sc2ccccc2c1/C=C\CC
InChIInChI=1S/C13H13NS/c1-2-3-6-11-10-7-4-5-8-12(10)15-13(11)9-14/h3-9,14H,2H2,1H3/b6-3-,14-9+
InChIKeyDKZNVPIRTNGDEX-KZCWPEJGSA-N
MW215.32 g/mol
LogP4.32
Rot. Bonds3

About [3-[(Z)-but-1-enyl]-1-benzothiophen-2-yl]methanimine

[3-[(Z)-but-1-enyl]-1-benzothiophen-2-yl]methanimine (PubChem CID 138722950) has the molecular formula C13H13NS and a molecular weight of 215.32 g/mol. Its IUPAC name is [3-[(Z)-but-1-enyl]-1-benzothiophen-2-yl]methanimine.

Molecular Properties

Compound Name[3-[(Z)-but-1-enyl]-1-benzothiophen-2-yl]methanimine
PubChem CID138722950
Molecular FormulaC13H13NS
Molecular Weight215.32 g/mol
Exact Mass215.08
IUPAC Name[3-[(Z)-but-1-enyl]-1-benzothiophen-2-yl]methanimine
SMILES[H]/N=C/c1sc2ccccc2c1/C=C\CC
InChIInChI=1S/C13H13NS/c1-2-3-6-11-10-7-4-5-8-12(10)15-13(11)9-14/h3-9,14H,2H2,1H3/b6-3-,14-9+
InChIKeyDKZNVPIRTNGDEX-KZCWPEJGSA-N
XLogP4.32
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[3-(3-methylbut-1-enyl)-1-benzothiophen-2-yl]methanimine
CID 123911253
3-methanimidoyl-1-benzothiophen-2-ol
CID 136969989
[2-[(Z)-but-1-enyl]phenyl]methanimine
CID 130239187
13-but-1-enyl-12-methyl-8,11,15-trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene
CID 123380682
N-(2-methanimidoyl-1-benzothiophen-3-yl)-2-phenylpropan-1-imine
CID 142468868
(Z)-3-(3-methyl-1-benzothiophen-2-yl)prop-2-en-1-imine
CID 160695721
1-[(Z)-but-1-enyl]-2-[(E)-2-methyliodanuidylethenyl]benzo[e][1]benzothiole
CID 163679819
ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-benzothiophen-3-yl]prop-2-enoate
CID 135014800
2-[(Z)-but-1-enyl]-3-ethenyl-1H-[1]benzothiolo[3,2-g]indole
CID 167223610
3-ethyl-1-benzothiophene-2-carbaldehyde
CID 82374273
N-propan-2-yl-N-[(Z)-3-[3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]prop-2-enyl]aniline
CID 166788677
2-[(Z)-but-1-enyl]-1,3-difluorobenzene;ethane
CID 145147659

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-but-1-enyl]-1-benzothiophen-2-yl]methanimine?
The IUPAC name of [3-[(Z)-but-1-enyl]-1-benzothiophen-2-yl]methanimine (CID 138722950) is [3-[(Z)-but-1-enyl]-1-benzothiophen-2-yl]methanimine.
What is the SMILES notation for [3-[(Z)-but-1-enyl]-1-benzothiophen-2-yl]methanimine?
The canonical SMILES for [3-[(Z)-but-1-enyl]-1-benzothiophen-2-yl]methanimine is [H]/N=C/c1sc2ccccc2c1/C=C\CC.
What is the InChIKey of [3-[(Z)-but-1-enyl]-1-benzothiophen-2-yl]methanimine?
The InChIKey is DKZNVPIRTNGDEX-KZCWPEJGSA-N. The full InChI is InChI=1S/C13H13NS/c1-2-3-6-11-10-7-4-5-8-12(10)15-13(11)9-14/h3-9,14H,2H2,1H3/b6-3-,14-9+.
What are the key properties of [3-[(Z)-but-1-enyl]-1-benzothiophen-2-yl]methanimine?
[3-[(Z)-but-1-enyl]-1-benzothiophen-2-yl]methanimine has a molecular weight of 215.32 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-but-1-enyl]-1-benzothiophen-2-yl]methanimine is sourced from PubChem (CID 138722950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).