ethyl 2-[bis(methylsulfanyl)methylideneamino]acetate

C7H13NO2S2 — CID 10242231

IUPACethyl 2-[bis(methylsulfanyl)methylideneamino]acetate
SMILESCCO[13C](=O)[13CH2][15N]=C(SC)SC
InChIInChI=1S/C7H13NO2S2/c1-4-10-6(9)5-8-7(11-2)12-3/h4-5H2,1-3H3/i5+1,6+1,8+1
InChIKeyIBHAJSHOFWNLDW-NARQGLDYSA-N
MW210.30 g/mol
LogP1.63
Rot. Bonds3

About ethyl 2-[bis(methylsulfanyl)methylideneamino]acetate

ethyl 2-[bis(methylsulfanyl)methylideneamino]acetate (PubChem CID 10242231) has the molecular formula C7H13NO2S2 and a molecular weight of 210.30 g/mol. Its IUPAC name is ethyl 2-[bis(methylsulfanyl)methylideneamino]acetate.

Molecular Properties

Compound Nameethyl 2-[bis(methylsulfanyl)methylideneamino]acetate
PubChem CID10242231
Molecular FormulaC7H13NO2S2
Molecular Weight210.30 g/mol
Exact Mass210.04
IUPAC Nameethyl 2-[bis(methylsulfanyl)methylideneamino]acetate
SMILESCCO[13C](=O)[13CH2][15N]=C(SC)SC
InChIInChI=1S/C7H13NO2S2/c1-4-10-6(9)5-8-7(11-2)12-3/h4-5H2,1-3H3/i5+1,6+1,8+1
InChIKeyIBHAJSHOFWNLDW-NARQGLDYSA-N
XLogP1.63
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(1-aminoethylideneamino)acetate
CID 82651381
ethyl 2-[[methylsulfanyl(phenyl)methylidene]amino]acetate
CID 11806671
ethyl 2-[[amino(hydrazinyl)methylidene]amino]acetate
CID 64868821
ethyl 2-chloroacetate
CID 7751
methyl 2-(1-ethoxyethylideneamino)acetate
CID 10986527
ethyl 2-[[amino-(5H-tetrazol-5-ylamino)methylidene]amino]acetate
CID 174437144
[bis(methylsulfanyl)methylideneamino]methanamine
CID 135128904
diethyl propanedioate;titanium
CID 174779178
ethoxycarbonyl 2-(diaminomethylideneamino)acetate
CID 174637837
alumane;ethyl propanoate
CID 174257559
ethyl 2-aminoacetate
CID 45039361
diethyl propanedioate;ethane
CID 123991095

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[bis(methylsulfanyl)methylideneamino]acetate?
The IUPAC name of ethyl 2-[bis(methylsulfanyl)methylideneamino]acetate (CID 10242231) is ethyl 2-[bis(methylsulfanyl)methylideneamino]acetate.
What is the SMILES notation for ethyl 2-[bis(methylsulfanyl)methylideneamino]acetate?
The canonical SMILES for ethyl 2-[bis(methylsulfanyl)methylideneamino]acetate is CCO[13C](=O)[13CH2][15N]=C(SC)SC.
What is the InChIKey of ethyl 2-[bis(methylsulfanyl)methylideneamino]acetate?
The InChIKey is IBHAJSHOFWNLDW-NARQGLDYSA-N. The full InChI is InChI=1S/C7H13NO2S2/c1-4-10-6(9)5-8-7(11-2)12-3/h4-5H2,1-3H3/i5+1,6+1,8+1.
What are the key properties of ethyl 2-[bis(methylsulfanyl)methylideneamino]acetate?
ethyl 2-[bis(methylsulfanyl)methylideneamino]acetate has a molecular weight of 210.30 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[bis(methylsulfanyl)methylideneamino]acetate is sourced from PubChem (CID 10242231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).