methyl (2Z,4Z)-3-(methylideneamino)-5-methylsulfanylhexa-2,4-dienoate

C9H13NO2S — CID 163992511

IUPACmethyl (2Z,4Z)-3-(methylideneamino)-5-methylsulfanylhexa-2,4-dienoate
SMILESC=NC(=C\C(=O)OC)/C=C(/C)SC
InChIInChI=1S/C9H13NO2S/c1-7(13-4)5-8(10-2)6-9(11)12-3/h5-6H,2H2,1,3-4H3/b7-5-,8-6-
InChIKeyUBWAQNFSUASPQN-SFECMWDFSA-N
MW199.27 g/mol
LogP2.01
Rot. Bonds4

About methyl (2Z,4Z)-3-(methylideneamino)-5-methylsulfanylhexa-2,4-dienoate

methyl (2Z,4Z)-3-(methylideneamino)-5-methylsulfanylhexa-2,4-dienoate (PubChem CID 163992511) has the molecular formula C9H13NO2S and a molecular weight of 199.27 g/mol. Its IUPAC name is methyl (2Z,4Z)-3-(methylideneamino)-5-methylsulfanylhexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z,4Z)-3-(methylideneamino)-5-methylsulfanylhexa-2,4-dienoate
PubChem CID163992511
Molecular FormulaC9H13NO2S
Molecular Weight199.27 g/mol
Exact Mass199.07
IUPAC Namemethyl (2Z,4Z)-3-(methylideneamino)-5-methylsulfanylhexa-2,4-dienoate
SMILESC=NC(=C\C(=O)OC)/C=C(/C)SC
InChIInChI=1S/C9H13NO2S/c1-7(13-4)5-8(10-2)6-9(11)12-3/h5-6H,2H2,1,3-4H3/b7-5-,8-6-
InChIKeyUBWAQNFSUASPQN-SFECMWDFSA-N
XLogP2.01
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (Z)-2-methylsulfanylbut-2-enedioate
CID 13115070
methyl (2E)-3-methyl-4-(1-methylsulfanylethylideneamino)penta-2,4-dienoate
CID 143730948
methyl (Z)-3-(prop-2-enylamino)but-2-enoate
CID 14025142
(E)-4-methylsulfanylpent-3-en-2-one
CID 5463352
dimethyl 2-methylbut-2-enedioate
CID 12045
methyl 3-hydroxybut-2-enoate
CID 54691070
azane;dimethyl (E)-2-methylbut-2-enedioate
CID 139366978
methyl (2E)-3,4-dimethylpenta-2,4-dienoate
CID 12685430
methyl (E)-4,4-difluoro-3-methylpent-2-enoate
CID 126732531
methyl (E)-3-methyl-4-oxobut-2-enoate
CID 10953519
methyl (Z)-3-methylpent-2-enoate
CID 12524083
dimethyl (Z)-2-(methylideneamino)-4-methyliminopent-2-enedioate
CID 155276953

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4Z)-3-(methylideneamino)-5-methylsulfanylhexa-2,4-dienoate?
The IUPAC name of methyl (2Z,4Z)-3-(methylideneamino)-5-methylsulfanylhexa-2,4-dienoate (CID 163992511) is methyl (2Z,4Z)-3-(methylideneamino)-5-methylsulfanylhexa-2,4-dienoate.
What is the SMILES notation for methyl (2Z,4Z)-3-(methylideneamino)-5-methylsulfanylhexa-2,4-dienoate?
The canonical SMILES for methyl (2Z,4Z)-3-(methylideneamino)-5-methylsulfanylhexa-2,4-dienoate is C=NC(=C\C(=O)OC)/C=C(/C)SC.
What is the InChIKey of methyl (2Z,4Z)-3-(methylideneamino)-5-methylsulfanylhexa-2,4-dienoate?
The InChIKey is UBWAQNFSUASPQN-SFECMWDFSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-7(13-4)5-8(10-2)6-9(11)12-3/h5-6H,2H2,1,3-4H3/b7-5-,8-6-.
What are the key properties of methyl (2Z,4Z)-3-(methylideneamino)-5-methylsulfanylhexa-2,4-dienoate?
methyl (2Z,4Z)-3-(methylideneamino)-5-methylsulfanylhexa-2,4-dienoate has a molecular weight of 199.27 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4Z)-3-(methylideneamino)-5-methylsulfanylhexa-2,4-dienoate is sourced from PubChem (CID 163992511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).