[3-[(Z)-but-1-enyl]-6H-cyclohepta[b]thiophen-2-yl]methanimine

C14H15NS — CID 134409490

IUPAC[3-[(Z)-but-1-enyl]-6H-cyclohepta[b]thiophen-2-yl]methanimine
SMILES[H]/N=C/c1sc2c(c1/C=C\CC)C=CCC=C2
InChIInChI=1S/C14H15NS/c1-2-3-7-12-11-8-5-4-6-9-13(11)16-14(12)10-15/h3,5-10,15H,2,4H2,1H3/b7-3-,15-10+
InChIKeyRCNDRBDMFDMWNJ-ZPMXFZIJSA-N
MW229.35 g/mol
LogP4.60
Rot. Bonds3

About [3-[(Z)-but-1-enyl]-6H-cyclohepta[b]thiophen-2-yl]methanimine

[3-[(Z)-but-1-enyl]-6H-cyclohepta[b]thiophen-2-yl]methanimine (PubChem CID 134409490) has the molecular formula C14H15NS and a molecular weight of 229.35 g/mol. Its IUPAC name is [3-[(Z)-but-1-enyl]-6H-cyclohepta[b]thiophen-2-yl]methanimine.

Molecular Properties

Compound Name[3-[(Z)-but-1-enyl]-6H-cyclohepta[b]thiophen-2-yl]methanimine
PubChem CID134409490
Molecular FormulaC14H15NS
Molecular Weight229.35 g/mol
Exact Mass229.09
IUPAC Name[3-[(Z)-but-1-enyl]-6H-cyclohepta[b]thiophen-2-yl]methanimine
SMILES[H]/N=C/c1sc2c(c1/C=C\CC)C=CCC=C2
InChIInChI=1S/C14H15NS/c1-2-3-7-12-11-8-5-4-6-9-13(11)16-14(12)10-15/h3,5-10,15H,2,4H2,1H3/b7-3-,15-10+
InChIKeyRCNDRBDMFDMWNJ-ZPMXFZIJSA-N
XLogP4.60
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-but-1-enyl]-6H-cyclohepta[b]thiophen-2-yl]methanimine?
The IUPAC name of [3-[(Z)-but-1-enyl]-6H-cyclohepta[b]thiophen-2-yl]methanimine (CID 134409490) is [3-[(Z)-but-1-enyl]-6H-cyclohepta[b]thiophen-2-yl]methanimine.
What is the SMILES notation for [3-[(Z)-but-1-enyl]-6H-cyclohepta[b]thiophen-2-yl]methanimine?
The canonical SMILES for [3-[(Z)-but-1-enyl]-6H-cyclohepta[b]thiophen-2-yl]methanimine is [H]/N=C/c1sc2c(c1/C=C\CC)C=CCC=C2.
What is the InChIKey of [3-[(Z)-but-1-enyl]-6H-cyclohepta[b]thiophen-2-yl]methanimine?
The InChIKey is RCNDRBDMFDMWNJ-ZPMXFZIJSA-N. The full InChI is InChI=1S/C14H15NS/c1-2-3-7-12-11-8-5-4-6-9-13(11)16-14(12)10-15/h3,5-10,15H,2,4H2,1H3/b7-3-,15-10+.
What are the key properties of [3-[(Z)-but-1-enyl]-6H-cyclohepta[b]thiophen-2-yl]methanimine?
[3-[(Z)-but-1-enyl]-6H-cyclohepta[b]thiophen-2-yl]methanimine has a molecular weight of 229.35 g/mol, XLogP of 4.60, 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]-6H-cyclohepta[b]thiophen-2-yl]methanimine is sourced from PubChem (CID 134409490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).