ethyl azepane-1-carbodithioate

C9H17NS2 — CID 14647365

IUPACethyl azepane-1-carbodithioate
SMILESCCSC(=S)N1CCCCCC1
InChIInChI=1S/C9H17NS2/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3
InChIKeyVKCTYDBSRSUJLD-UHFFFAOYSA-N
MW203.38 g/mol
LogP2.90
Rot. Bonds1

About ethyl azepane-1-carbodithioate

ethyl azepane-1-carbodithioate (PubChem CID 14647365) has the molecular formula C9H17NS2 and a molecular weight of 203.38 g/mol. Its IUPAC name is ethyl azepane-1-carbodithioate.

Molecular Properties

Compound Nameethyl azepane-1-carbodithioate
PubChem CID14647365
Molecular FormulaC9H17NS2
Molecular Weight203.38 g/mol
Exact Mass203.08
IUPAC Nameethyl azepane-1-carbodithioate
SMILESCCSC(=S)N1CCCCCC1
InChIInChI=1S/C9H17NS2/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3
InChIKeyVKCTYDBSRSUJLD-UHFFFAOYSA-N
XLogP2.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.38
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl azepane-1-carbodithioate?
The IUPAC name of ethyl azepane-1-carbodithioate (CID 14647365) is ethyl azepane-1-carbodithioate.
What is the SMILES notation for ethyl azepane-1-carbodithioate?
The canonical SMILES for ethyl azepane-1-carbodithioate is CCSC(=S)N1CCCCCC1.
What is the InChIKey of ethyl azepane-1-carbodithioate?
The InChIKey is VKCTYDBSRSUJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS2/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3.
What are the key properties of ethyl azepane-1-carbodithioate?
ethyl azepane-1-carbodithioate has a molecular weight of 203.38 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl azepane-1-carbodithioate is sourced from PubChem (CID 14647365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).