[amino-[[(1S,2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexyl]methylsulfanyl]methylidene]azanium iodide

C13H23IN2O2S — CID 11069350

IUPAC[amino-[[(1S,2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexyl]methylsulfanyl]methylidene]azanium iodide
SMILESCCOC(=O)/C=C/[C@H]1CCCC[C@@H]1CSC(N)=[NH2+].[I-]
InChIInChI=1S/C13H22N2O2S.HI/c1-2-17-12(16)8-7-10-5-3-4-6-11(10)9-18-13(14)15;/h7-8,10-11H,2-6,9H2,1H3,(H3,14,15);1H/b8-7+;/t10-,11-;/m1./s1
InChIKeyBRXOYXARICSKKP-BGPDUXSWSA-N
MW398.31 g/mol
LogP-2.28
Rot. Bonds5

About [amino-[[(1S,2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexyl]methylsulfanyl]methylidene]azanium iodide

[amino-[[(1S,2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexyl]methylsulfanyl]methylidene]azanium iodide (PubChem CID 11069350) has the molecular formula C13H23IN2O2S and a molecular weight of 398.31 g/mol. Its IUPAC name is [amino-[[(1S,2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexyl]methylsulfanyl]methylidene]azanium iodide.

Molecular Properties

Compound Name[amino-[[(1S,2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexyl]methylsulfanyl]methylidene]azanium iodide
PubChem CID11069350
Molecular FormulaC13H23IN2O2S
Molecular Weight398.31 g/mol
Exact Mass398.05
IUPAC Name[amino-[[(1S,2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexyl]methylsulfanyl]methylidene]azanium iodide
SMILESCCOC(=O)/C=C/[C@H]1CCCC[C@@H]1CSC(N)=[NH2+].[I-]
InChIInChI=1S/C13H22N2O2S.HI/c1-2-17-12(16)8-7-10-5-3-4-6-11(10)9-18-13(14)15;/h7-8,10-11H,2-6,9H2,1H3,(H3,14,15);1H/b8-7+;/t10-,11-;/m1./s1
InChIKeyBRXOYXARICSKKP-BGPDUXSWSA-N
XLogP-2.28
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.31
LogP ≤ 5-2.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]prop-2-enoate
CID 12020426
ethyl (E)-3-[(2S)-2-hydroxycyclopentyl]prop-2-enoate
CID 132522889
ethyl 3-cyclobutylprop-2-enoate
CID 54090850
ethyl (E)-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate
CID 101160794
ethyl 5-[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate
CID 54468465
ethyl (E)-3-[(2R)-oxolan-2-yl]prop-2-enoate
CID 102285322
2-(3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid
CID 70577811
ethyl 2-(3-ethoxy-3-oxoprop-1-enyl)cyclopropane-1-carboxylate
CID 123260904
ethyl 3-[(2S)-4-oxoazetidin-2-yl]prop-2-enoate
CID 54492673
ethyl (Z)-3-cyclohexylsulfanylprop-2-enoate
CID 46906509
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (E)-3-(2-oxaspiro[5.5]undecan-3-yl)prop-2-enoate
CID 102285324

Frequently Asked Questions

What is the IUPAC name of [amino-[[(1S,2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexyl]methylsulfanyl]methylidene]azanium iodide?
The IUPAC name of [amino-[[(1S,2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexyl]methylsulfanyl]methylidene]azanium iodide (CID 11069350) is [amino-[[(1S,2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexyl]methylsulfanyl]methylidene]azanium iodide.
What is the SMILES notation for [amino-[[(1S,2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexyl]methylsulfanyl]methylidene]azanium iodide?
The canonical SMILES for [amino-[[(1S,2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexyl]methylsulfanyl]methylidene]azanium iodide is CCOC(=O)/C=C/[C@H]1CCCC[C@@H]1CSC(N)=[NH2+].[I-].
What is the InChIKey of [amino-[[(1S,2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexyl]methylsulfanyl]methylidene]azanium iodide?
The InChIKey is BRXOYXARICSKKP-BGPDUXSWSA-N. The full InChI is InChI=1S/C13H22N2O2S.HI/c1-2-17-12(16)8-7-10-5-3-4-6-11(10)9-18-13(14)15;/h7-8,10-11H,2-6,9H2,1H3,(H3,14,15);1H/b8-7+;/t10-,11-;/m1./s1.
What are the key properties of [amino-[[(1S,2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexyl]methylsulfanyl]methylidene]azanium iodide?
[amino-[[(1S,2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexyl]methylsulfanyl]methylidene]azanium iodide has a molecular weight of 398.31 g/mol, XLogP of -2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[[(1S,2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexyl]methylsulfanyl]methylidene]azanium iodide is sourced from PubChem (CID 11069350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).