ethyl-imino-oxo-(1-oxo-1,4-thiazepan-4-yl)-λ6-sulfane

C7H16N2O2S2 — CID 164648394

IUPACethyl-imino-oxo-(1-oxo-1,4-thiazepan-4-yl)-λ6-sulfane
SMILES[H]N=S(=O)(CC)N1CCCS(=O)CC1
InChIInChI=1S/C7H16N2O2S2/c1-2-13(8,11)9-4-3-6-12(10)7-5-9/h8H,2-7H2,1H3
InChIKeyBXRXYPRPTGDHCY-UHFFFAOYSA-N
MW224.35 g/mol
LogP0.42
Rot. Bonds2

About ethyl-imino-oxo-(1-oxo-1,4-thiazepan-4-yl)-λ6-sulfane

ethyl-imino-oxo-(1-oxo-1,4-thiazepan-4-yl)-λ6-sulfane (PubChem CID 164648394) has the molecular formula C7H16N2O2S2 and a molecular weight of 224.35 g/mol. Its IUPAC name is ethyl-imino-oxo-(1-oxo-1,4-thiazepan-4-yl)-λ6-sulfane.

Molecular Properties

Compound Nameethyl-imino-oxo-(1-oxo-1,4-thiazepan-4-yl)-λ6-sulfane
PubChem CID164648394
Molecular FormulaC7H16N2O2S2
Molecular Weight224.35 g/mol
Exact Mass224.07
IUPAC Nameethyl-imino-oxo-(1-oxo-1,4-thiazepan-4-yl)-λ6-sulfane
SMILES[H]N=S(=O)(CC)N1CCCS(=O)CC1
InChIInChI=1S/C7H16N2O2S2/c1-2-13(8,11)9-4-3-6-12(10)7-5-9/h8H,2-7H2,1H3
InChIKeyBXRXYPRPTGDHCY-UHFFFAOYSA-N
XLogP0.42
TPSA61.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl-imino-oxo-(1-oxo-1,4-thiazepan-4-yl)-λ6-sulfane?
The IUPAC name of ethyl-imino-oxo-(1-oxo-1,4-thiazepan-4-yl)-λ6-sulfane (CID 164648394) is ethyl-imino-oxo-(1-oxo-1,4-thiazepan-4-yl)-λ6-sulfane.
What is the SMILES notation for ethyl-imino-oxo-(1-oxo-1,4-thiazepan-4-yl)-λ6-sulfane?
The canonical SMILES for ethyl-imino-oxo-(1-oxo-1,4-thiazepan-4-yl)-λ6-sulfane is [H]N=S(=O)(CC)N1CCCS(=O)CC1.
What is the InChIKey of ethyl-imino-oxo-(1-oxo-1,4-thiazepan-4-yl)-λ6-sulfane?
The InChIKey is BXRXYPRPTGDHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O2S2/c1-2-13(8,11)9-4-3-6-12(10)7-5-9/h8H,2-7H2,1H3.
What are the key properties of ethyl-imino-oxo-(1-oxo-1,4-thiazepan-4-yl)-λ6-sulfane?
ethyl-imino-oxo-(1-oxo-1,4-thiazepan-4-yl)-λ6-sulfane has a molecular weight of 224.35 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-imino-oxo-(1-oxo-1,4-thiazepan-4-yl)-λ6-sulfane is sourced from PubChem (CID 164648394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).