ethyl 2-(dithiepane-3-carbonylamino)acetate

C10H17NO3S2 — CID 139826251

IUPACethyl 2-(dithiepane-3-carbonylamino)acetate
SMILESCCOC(=O)CNC(=O)C1CCCCSS1
InChIInChI=1S/C10H17NO3S2/c1-2-14-9(12)7-11-10(13)8-5-3-4-6-15-16-8/h8H,2-7H2,1H3,(H,11,13)
InChIKeyBMLPNAKCZGNSDF-UHFFFAOYSA-N
MW263.38 g/mol
LogP1.60
Rot. Bonds4

About ethyl 2-(dithiepane-3-carbonylamino)acetate

ethyl 2-(dithiepane-3-carbonylamino)acetate (PubChem CID 139826251) has the molecular formula C10H17NO3S2 and a molecular weight of 263.38 g/mol. Its IUPAC name is ethyl 2-(dithiepane-3-carbonylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(dithiepane-3-carbonylamino)acetate
PubChem CID139826251
Molecular FormulaC10H17NO3S2
Molecular Weight263.38 g/mol
Exact Mass263.06
IUPAC Nameethyl 2-(dithiepane-3-carbonylamino)acetate
SMILESCCOC(=O)CNC(=O)C1CCCCSS1
InChIInChI=1S/C10H17NO3S2/c1-2-14-9(12)7-11-10(13)8-5-3-4-6-15-16-8/h8H,2-7H2,1H3,(H,11,13)
InChIKeyBMLPNAKCZGNSDF-UHFFFAOYSA-N
XLogP1.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(dithiepane-3-carbonylamino)acetate?
The IUPAC name of ethyl 2-(dithiepane-3-carbonylamino)acetate (CID 139826251) is ethyl 2-(dithiepane-3-carbonylamino)acetate.
What is the SMILES notation for ethyl 2-(dithiepane-3-carbonylamino)acetate?
The canonical SMILES for ethyl 2-(dithiepane-3-carbonylamino)acetate is CCOC(=O)CNC(=O)C1CCCCSS1.
What is the InChIKey of ethyl 2-(dithiepane-3-carbonylamino)acetate?
The InChIKey is BMLPNAKCZGNSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S2/c1-2-14-9(12)7-11-10(13)8-5-3-4-6-15-16-8/h8H,2-7H2,1H3,(H,11,13).
What are the key properties of ethyl 2-(dithiepane-3-carbonylamino)acetate?
ethyl 2-(dithiepane-3-carbonylamino)acetate has a molecular weight of 263.38 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(dithiepane-3-carbonylamino)acetate is sourced from PubChem (CID 139826251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).