methyl (2E)-3-methyl-4-(1-methylsulfanylethylideneamino)penta-2,4-dienoate

C10H15NO2S — CID 143730948

IUPACmethyl (2E)-3-methyl-4-(1-methylsulfanylethylideneamino)penta-2,4-dienoate
SMILESC=C(/N=C(\C)SC)/C(C)=C/C(=O)OC
InChIInChI=1S/C10H15NO2S/c1-7(6-10(12)13-4)8(2)11-9(3)14-5/h6H,2H2,1,3-5H3/b7-6+,11-9+
InChIKeyCYZLNKFVLADNIW-RXUIJTJXSA-N
MW213.30 g/mol
LogP2.40
Rot. Bonds3

About methyl (2E)-3-methyl-4-(1-methylsulfanylethylideneamino)penta-2,4-dienoate

methyl (2E)-3-methyl-4-(1-methylsulfanylethylideneamino)penta-2,4-dienoate (PubChem CID 143730948) has the molecular formula C10H15NO2S and a molecular weight of 213.30 g/mol. Its IUPAC name is methyl (2E)-3-methyl-4-(1-methylsulfanylethylideneamino)penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E)-3-methyl-4-(1-methylsulfanylethylideneamino)penta-2,4-dienoate
PubChem CID143730948
Molecular FormulaC10H15NO2S
Molecular Weight213.30 g/mol
Exact Mass213.08
IUPAC Namemethyl (2E)-3-methyl-4-(1-methylsulfanylethylideneamino)penta-2,4-dienoate
SMILESC=C(/N=C(\C)SC)/C(C)=C/C(=O)OC
InChIInChI=1S/C10H15NO2S/c1-7(6-10(12)13-4)8(2)11-9(3)14-5/h6H,2H2,1,3-5H3/b7-6+,11-9+
InChIKeyCYZLNKFVLADNIW-RXUIJTJXSA-N
XLogP2.40
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E)-3,4-dimethylpenta-2,4-dienoate
CID 12685430
dimethyl 2-methylbut-2-enedioate
CID 12045
methyl (2Z,4Z)-3-(methylideneamino)-5-methylsulfanylhexa-2,4-dienoate
CID 163992511
azane;dimethyl (E)-2-methylbut-2-enedioate
CID 139366978
dimethyl (Z)-2-methylsulfanylbut-2-enedioate
CID 13115070
methyl 3-hydroxybut-2-enoate
CID 54691070
methyl (Z)-3-(prop-2-enylamino)but-2-enoate
CID 14025142
methyl (Z)-3-methylpent-2-enoate
CID 12524083
methyl (E)-3-methyl-4-oxobut-2-enoate
CID 10953519
1-O-(dimethylcarbamoyl) 4-O-methyl (E)-2-methylbut-2-enedioate
CID 160975719
methyl (E)-3-(methoxycarbonyldiazenyl)but-2-enoate
CID 11019571
methyl 3-hydroxy-3-methoxyprop-2-enoate
CID 610944

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-3-methyl-4-(1-methylsulfanylethylideneamino)penta-2,4-dienoate?
The IUPAC name of methyl (2E)-3-methyl-4-(1-methylsulfanylethylideneamino)penta-2,4-dienoate (CID 143730948) is methyl (2E)-3-methyl-4-(1-methylsulfanylethylideneamino)penta-2,4-dienoate.
What is the SMILES notation for methyl (2E)-3-methyl-4-(1-methylsulfanylethylideneamino)penta-2,4-dienoate?
The canonical SMILES for methyl (2E)-3-methyl-4-(1-methylsulfanylethylideneamino)penta-2,4-dienoate is C=C(/N=C(\C)SC)/C(C)=C/C(=O)OC.
What is the InChIKey of methyl (2E)-3-methyl-4-(1-methylsulfanylethylideneamino)penta-2,4-dienoate?
The InChIKey is CYZLNKFVLADNIW-RXUIJTJXSA-N. The full InChI is InChI=1S/C10H15NO2S/c1-7(6-10(12)13-4)8(2)11-9(3)14-5/h6H,2H2,1,3-5H3/b7-6+,11-9+.
What are the key properties of methyl (2E)-3-methyl-4-(1-methylsulfanylethylideneamino)penta-2,4-dienoate?
methyl (2E)-3-methyl-4-(1-methylsulfanylethylideneamino)penta-2,4-dienoate has a molecular weight of 213.30 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-3-methyl-4-(1-methylsulfanylethylideneamino)penta-2,4-dienoate is sourced from PubChem (CID 143730948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).