ethyl 4-isothiocyanatoazepane-1-carboxylate

C10H16N2O2S — CID 15037324

IUPACethyl 4-isothiocyanatoazepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N=C=S)CC1
InChIInChI=1S/C10H16N2O2S/c1-2-14-10(13)12-6-3-4-9(5-7-12)11-8-15/h9H,2-7H2,1H3
InChIKeyQWLAYMFOLGYMJL-UHFFFAOYSA-N
MW228.32 g/mol
LogP2.10
Rot. Bonds2

About ethyl 4-isothiocyanatoazepane-1-carboxylate

ethyl 4-isothiocyanatoazepane-1-carboxylate (PubChem CID 15037324) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is ethyl 4-isothiocyanatoazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-isothiocyanatoazepane-1-carboxylate
PubChem CID15037324
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Nameethyl 4-isothiocyanatoazepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N=C=S)CC1
InChIInChI=1S/C10H16N2O2S/c1-2-14-10(13)12-6-3-4-9(5-7-12)11-8-15/h9H,2-7H2,1H3
InChIKeyQWLAYMFOLGYMJL-UHFFFAOYSA-N
XLogP2.10
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-isothiocyanatoazepane-1-carboxylate?
The IUPAC name of ethyl 4-isothiocyanatoazepane-1-carboxylate (CID 15037324) is ethyl 4-isothiocyanatoazepane-1-carboxylate.
What is the SMILES notation for ethyl 4-isothiocyanatoazepane-1-carboxylate?
The canonical SMILES for ethyl 4-isothiocyanatoazepane-1-carboxylate is CCOC(=O)N1CCCC(N=C=S)CC1.
What is the InChIKey of ethyl 4-isothiocyanatoazepane-1-carboxylate?
The InChIKey is QWLAYMFOLGYMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-2-14-10(13)12-6-3-4-9(5-7-12)11-8-15/h9H,2-7H2,1H3.
What are the key properties of ethyl 4-isothiocyanatoazepane-1-carboxylate?
ethyl 4-isothiocyanatoazepane-1-carboxylate has a molecular weight of 228.32 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-isothiocyanatoazepane-1-carboxylate is sourced from PubChem (CID 15037324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).