cyclohexanone;2-(thiophen-3-ylmethyl)azepane;7-(thiophen-3-ylmethyl)azepan-2-one;2-(thiophen-3-ylmethyl)cyclohexan-1-one;N-[2-(thiophen-3-ylmethyl)cyclohexylidene]hydroxylamine;(2E)-2-(thiophen-3-ylmethylidene)cyclohexan-1-one

C61H83N3O5S5 — CID 158402432

IUPACcyclohexanone;2-(thiophen-3-ylmethyl)azepane;7-(thiophen-3-ylmethyl)azepan-2-one;2-(thiophen-3-ylmethyl)cyclohexan-1-one;N-[2-(thiophen-3-ylmethyl)cyclohexylidene]hydroxylamine;(2E)-2-(thiophen-3-ylmethylidene)cyclohexan-1-one
SMILESO=C1CCCC/C1=C\c1ccsc1.O=C1CCCCC(Cc2ccsc2)N1.O=C1CCCCC1.O=C1CCCCC1Cc1ccsc1.ON=C1CCCCC1Cc1ccsc1.c1cc(CC2CCCCCN2)cs1
InChIInChI=1S/2C11H15NOS.C11H17NS.C11H14OS.C11H12OS.C6H10O/c13-11-4-2-1-3-10(12-11)7-9-5-6-14-8-9;13-12-11-4-2-1-3-10(11)7-9-5-6-14-8-9;1-2-4-11(12-6-3-1)8-10-5-7-13-9-10;2*12-11-4-2-1-3-10(11)7-9-5-6-13-8-9;7-6-4-2-1-3-5-6/h5-6,8,10H,1-4,7H2,(H,12,13);5-6,8,10,13H,1-4,7H2;5,7,9,11-12H,1-4,6,8H2;5-6,8,10H,1-4,7H2;5-8H,1-4H2;1-5H2/b;;;;10-7+;
InChIKeyGYGPPQFFNIBDDG-FWCIJNJJSA-N
MW1098.69 g/mol
LogP16.33
Rot. Bonds9

About cyclohexanone;2-(thiophen-3-ylmethyl)azepane;7-(thiophen-3-ylmethyl)azepan-2-one;2-(thiophen-3-ylmethyl)cyclohexan-1-one;N-[2-(thiophen-3-ylmethyl)cyclohexylidene]hydroxylamine;(2E)-2-(thiophen-3-ylmethylidene)cyclohexan-1-one

cyclohexanone;2-(thiophen-3-ylmethyl)azepane;7-(thiophen-3-ylmethyl)azepan-2-one;2-(thiophen-3-ylmethyl)cyclohexan-1-one;N-[2-(thiophen-3-ylmethyl)cyclohexylidene]hydroxylamine;(2E)-2-(thiophen-3-ylmethylidene)cyclohexan-1-one (PubChem CID 158402432) has the molecular formula C61H83N3O5S5 and a molecular weight of 1098.69 g/mol. Its IUPAC name is cyclohexanone;2-(thiophen-3-ylmethyl)azepane;7-(thiophen-3-ylmethyl)azepan-2-one;2-(thiophen-3-ylmethyl)cyclohexan-1-one;N-[2-(thiophen-3-ylmethyl)cyclohexylidene]hydroxylamine;(2E)-2-(thiophen-3-ylmethylidene)cyclohexan-1-one.

Molecular Properties

Compound Namecyclohexanone;2-(thiophen-3-ylmethyl)azepane;7-(thiophen-3-ylmethyl)azepan-2-one;2-(thiophen-3-ylmethyl)cyclohexan-1-one;N-[2-(thiophen-3-ylmethyl)cyclohexylidene]hydroxylamine;(2E)-2-(thiophen-3-ylmethylidene)cyclohexan-1-one
PubChem CID158402432
Molecular FormulaC61H83N3O5S5
Molecular Weight1098.69 g/mol
Exact Mass1097.49
IUPAC Namecyclohexanone;2-(thiophen-3-ylmethyl)azepane;7-(thiophen-3-ylmethyl)azepan-2-one;2-(thiophen-3-ylmethyl)cyclohexan-1-one;N-[2-(thiophen-3-ylmethyl)cyclohexylidene]hydroxylamine;(2E)-2-(thiophen-3-ylmethylidene)cyclohexan-1-one
SMILESO=C1CCCC/C1=C\c1ccsc1.O=C1CCCCC(Cc2ccsc2)N1.O=C1CCCCC1.O=C1CCCCC1Cc1ccsc1.ON=C1CCCCC1Cc1ccsc1.c1cc(CC2CCCCCN2)cs1
InChIInChI=1S/2C11H15NOS.C11H17NS.C11H14OS.C11H12OS.C6H10O/c13-11-4-2-1-3-10(12-11)7-9-5-6-14-8-9;13-12-11-4-2-1-3-10(11)7-9-5-6-14-8-9;1-2-4-11(12-6-3-1)8-10-5-7-13-9-10;2*12-11-4-2-1-3-10(11)7-9-5-6-13-8-9;7-6-4-2-1-3-5-6/h5-6,8,10H,1-4,7H2,(H,12,13);5-6,8,10,13H,1-4,7H2;5,7,9,11-12H,1-4,6,8H2;5-6,8,10H,1-4,7H2;5-8H,1-4H2;1-5H2/b;;;;10-7+;
InChIKeyGYGPPQFFNIBDDG-FWCIJNJJSA-N
XLogP16.33
TPSA124.93 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001098.69
LogP ≤ 516.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze cyclohexanone;2-(thiophen-3-ylmethyl)azepane;7-(thiophen-3-ylmethyl)azepan-2-one;2-(thiophen-3-ylmethyl)cyclohexan-1-one;N-[2-(thiophen-3-ylmethyl)cyclohexylidene]hydroxylamine;(2E)-2-(thiophen-3-ylmethylidene)cyclohexan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclohexanone;2-(thiophen-3-ylmethyl)azepane;7-(thiophen-3-ylmethyl)azepan-2-one;2-(thiophen-3-ylmethyl)cyclohexan-1-one;N-[2-(thiophen-3-ylmethyl)cyclohexylidene]hydroxylamine;(2E)-2-(thiophen-3-ylmethylidene)cyclohexan-1-one?
The IUPAC name of cyclohexanone;2-(thiophen-3-ylmethyl)azepane;7-(thiophen-3-ylmethyl)azepan-2-one;2-(thiophen-3-ylmethyl)cyclohexan-1-one;N-[2-(thiophen-3-ylmethyl)cyclohexylidene]hydroxylamine;(2E)-2-(thiophen-3-ylmethylidene)cyclohexan-1-one (CID 158402432) is cyclohexanone;2-(thiophen-3-ylmethyl)azepane;7-(thiophen-3-ylmethyl)azepan-2-one;2-(thiophen-3-ylmethyl)cyclohexan-1-one;N-[2-(thiophen-3-ylmethyl)cyclohexylidene]hydroxylamine;(2E)-2-(thiophen-3-ylmethylidene)cyclohexan-1-one.
What is the SMILES notation for cyclohexanone;2-(thiophen-3-ylmethyl)azepane;7-(thiophen-3-ylmethyl)azepan-2-one;2-(thiophen-3-ylmethyl)cyclohexan-1-one;N-[2-(thiophen-3-ylmethyl)cyclohexylidene]hydroxylamine;(2E)-2-(thiophen-3-ylmethylidene)cyclohexan-1-one?
The canonical SMILES for cyclohexanone;2-(thiophen-3-ylmethyl)azepane;7-(thiophen-3-ylmethyl)azepan-2-one;2-(thiophen-3-ylmethyl)cyclohexan-1-one;N-[2-(thiophen-3-ylmethyl)cyclohexylidene]hydroxylamine;(2E)-2-(thiophen-3-ylmethylidene)cyclohexan-1-one is O=C1CCCC/C1=C\c1ccsc1.O=C1CCCCC(Cc2ccsc2)N1.O=C1CCCCC1.O=C1CCCCC1Cc1ccsc1.ON=C1CCCCC1Cc1ccsc1.c1cc(CC2CCCCCN2)cs1.
What is the InChIKey of cyclohexanone;2-(thiophen-3-ylmethyl)azepane;7-(thiophen-3-ylmethyl)azepan-2-one;2-(thiophen-3-ylmethyl)cyclohexan-1-one;N-[2-(thiophen-3-ylmethyl)cyclohexylidene]hydroxylamine;(2E)-2-(thiophen-3-ylmethylidene)cyclohexan-1-one?
The InChIKey is GYGPPQFFNIBDDG-FWCIJNJJSA-N. The full InChI is InChI=1S/2C11H15NOS.C11H17NS.C11H14OS.C11H12OS.C6H10O/c13-11-4-2-1-3-10(12-11)7-9-5-6-14-8-9;13-12-11-4-2-1-3-10(11)7-9-5-6-14-8-9;1-2-4-11(12-6-3-1)8-10-5-7-13-9-10;2*12-11-4-2-1-3-10(11)7-9-5-6-13-8-9;7-6-4-2-1-3-5-6/h5-6,8,10H,1-4,7H2,(H,12,13);5-6,8,10,13H,1-4,7H2;5,7,9,11-12H,1-4,6,8H2;5-6,8,10H,1-4,7H2;5-8H,1-4H2;1-5H2/b;;;;10-7+;.
What are the key properties of cyclohexanone;2-(thiophen-3-ylmethyl)azepane;7-(thiophen-3-ylmethyl)azepan-2-one;2-(thiophen-3-ylmethyl)cyclohexan-1-one;N-[2-(thiophen-3-ylmethyl)cyclohexylidene]hydroxylamine;(2E)-2-(thiophen-3-ylmethylidene)cyclohexan-1-one?
cyclohexanone;2-(thiophen-3-ylmethyl)azepane;7-(thiophen-3-ylmethyl)azepan-2-one;2-(thiophen-3-ylmethyl)cyclohexan-1-one;N-[2-(thiophen-3-ylmethyl)cyclohexylidene]hydroxylamine;(2E)-2-(thiophen-3-ylmethylidene)cyclohexan-1-one has a molecular weight of 1098.69 g/mol, XLogP of 16.33, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanone;2-(thiophen-3-ylmethyl)azepane;7-(thiophen-3-ylmethyl)azepan-2-one;2-(thiophen-3-ylmethyl)cyclohexan-1-one;N-[2-(thiophen-3-ylmethyl)cyclohexylidene]hydroxylamine;(2E)-2-(thiophen-3-ylmethylidene)cyclohexan-1-one is sourced from PubChem (CID 158402432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).