ethyl 2-amino-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylate

C9H11NO2S — CID 88759007

IUPACethyl 2-amino-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(N)C=CC(=S)C1
InChIInChI=1S/C9H11NO2S/c1-2-12-9(11)7-5-6(13)3-4-8(7)10/h3-4H,2,5,10H2,1H3
InChIKeyZXOMJQKUYXGIPC-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.09
Rot. Bonds2

About ethyl 2-amino-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylate

ethyl 2-amino-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylate (PubChem CID 88759007) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is ethyl 2-amino-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylate
PubChem CID88759007
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Nameethyl 2-amino-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(N)C=CC(=S)C1
InChIInChI=1S/C9H11NO2S/c1-2-12-9(11)7-5-6(13)3-4-8(7)10/h3-4H,2,5,10H2,1H3
InChIKeyZXOMJQKUYXGIPC-UHFFFAOYSA-N
XLogP1.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-aminocyclopropene-1-carboxylate
CID 54193100
diethyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 13042860
1-O,2-O-diethyl 4-O,5-O-dimethyl cyclohexa-1,4-diene-1,2,4,5-tetracarboxylate
CID 134086921
diethyl 2,6-dimethyl-1,4-dihydropyridin-1-ium-3,5-dicarboxylate
CID 58624989
ethyl 5-methyl-2,3-dihydrothiophene-4-carboxylate
CID 10419641
diethyl 2,6-diethoxy-1,4-dihydropyridine-3,5-dicarboxylate
CID 66922689
ethyl (1Z,3Z,5Z,7Z)-2-aminocycloocta-1,3,5,7-tetraene-1-carboxylate
CID 143685503
ethyl 2-benzoylcyclopropene-1-carboxylate
CID 102131953
4-ethoxycarbonyl-2-methoxycarbonyl-3-methylcyclopenta-1,3-diene-1-carboxylic acid
CID 161082572
ethyl 3,5,6-trimethyl-1H-indene-2-carboxylate
CID 11644308
diethyl (2Z,5Z)-4-thiabicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaene-3,5-dicarboxylate
CID 102394069
3-O-ethyl 5-O-fluoro 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 143531548

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of ethyl 2-amino-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylate (CID 88759007) is ethyl 2-amino-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl 2-amino-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylate is CCOC(=O)C1=C(N)C=CC(=S)C1.
What is the InChIKey of ethyl 2-amino-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylate?
The InChIKey is ZXOMJQKUYXGIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-2-12-9(11)7-5-6(13)3-4-8(7)10/h3-4H,2,5,10H2,1H3.
What are the key properties of ethyl 2-amino-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylate?
ethyl 2-amino-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylate has a molecular weight of 197.26 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 88759007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).