methyl 1-[[(2E,4Z)-2-methyl-5-sulfanylhexa-2,4-dienoyl]amino]cyclohexane-1-carboxylate

C15H23NO3S — CID 163789190

IUPACmethyl 1-[[(2E,4Z)-2-methyl-5-sulfanylhexa-2,4-dienoyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)/C(C)=C/C=C(/C)S)CCCCC1
InChIInChI=1S/C15H23NO3S/c1-11(7-8-12(2)20)13(17)16-15(14(18)19-3)9-5-4-6-10-15/h7-8,20H,4-6,9-10H2,1-3H3,(H,16,17)/b11-7+,12-8-
InChIKeyMVFHGGVPPPDHTR-RLCSYUECSA-N
MW297.42 g/mol
LogP2.76
Rot. Bonds4

About methyl 1-[[(2E,4Z)-2-methyl-5-sulfanylhexa-2,4-dienoyl]amino]cyclohexane-1-carboxylate

methyl 1-[[(2E,4Z)-2-methyl-5-sulfanylhexa-2,4-dienoyl]amino]cyclohexane-1-carboxylate (PubChem CID 163789190) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is methyl 1-[[(2E,4Z)-2-methyl-5-sulfanylhexa-2,4-dienoyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(2E,4Z)-2-methyl-5-sulfanylhexa-2,4-dienoyl]amino]cyclohexane-1-carboxylate
PubChem CID163789190
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Namemethyl 1-[[(2E,4Z)-2-methyl-5-sulfanylhexa-2,4-dienoyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)/C(C)=C/C=C(/C)S)CCCCC1
InChIInChI=1S/C15H23NO3S/c1-11(7-8-12(2)20)13(17)16-15(14(18)19-3)9-5-4-6-10-15/h7-8,20H,4-6,9-10H2,1-3H3,(H,16,17)/b11-7+,12-8-
InChIKeyMVFHGGVPPPDHTR-RLCSYUECSA-N
XLogP2.76
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methyl 1-[[(2E,4Z)-2-methyl-5-sulfanylhexa-2,4-dienoyl]amino]cyclohexane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 1-(cyclopent-1-ene-1-carboxamido)cyclohexane-1-carboxylate
CID 57672863
ethane;methyl 1-[[(2E)-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylate
CID 143504543
methyl 1-[[(E)-2-methyl-3-methylsulfanylprop-2-enoyl]amino]cyclohexane-1-carboxylate
CID 164102486
1-[[(2E,4E)-hexa-2,4-dienoyl]amino]cyclohexane-1-carboxylic acid
CID 24696404
Methyl 1-(3-methylbut-2-enoylamino)cyclohexane-1-carboxylate
CID 30709404
methyl 1-[[(2E,4E)-hexa-2,4-dienoyl]amino]cyclohexane-1-carboxylate
CID 38095934
methyl 1-[[(E)-but-2-enoyl]amino]cyclohexane-1-carboxylate
CID 115279922
Methyl 1-(prop-2-enoylamino)cyclohexane-1-carboxylate
CID 115355798
methyl 1-[[(2E)-2-methylpenta-2,4-dienoyl]amino]cyclohexane-1-carboxylate
CID 143504544

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(2E,4Z)-2-methyl-5-sulfanylhexa-2,4-dienoyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[(2E,4Z)-2-methyl-5-sulfanylhexa-2,4-dienoyl]amino]cyclohexane-1-carboxylate (CID 163789190) is methyl 1-[[(2E,4Z)-2-methyl-5-sulfanylhexa-2,4-dienoyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[(2E,4Z)-2-methyl-5-sulfanylhexa-2,4-dienoyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[(2E,4Z)-2-methyl-5-sulfanylhexa-2,4-dienoyl]amino]cyclohexane-1-carboxylate is COC(=O)C1(NC(=O)/C(C)=C/C=C(/C)S)CCCCC1.
What is the InChIKey of methyl 1-[[(2E,4Z)-2-methyl-5-sulfanylhexa-2,4-dienoyl]amino]cyclohexane-1-carboxylate?
The InChIKey is MVFHGGVPPPDHTR-RLCSYUECSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-11(7-8-12(2)20)13(17)16-15(14(18)19-3)9-5-4-6-10-15/h7-8,20H,4-6,9-10H2,1-3H3,(H,16,17)/b11-7+,12-8-.
What are the key properties of methyl 1-[[(2E,4Z)-2-methyl-5-sulfanylhexa-2,4-dienoyl]amino]cyclohexane-1-carboxylate?
methyl 1-[[(2E,4Z)-2-methyl-5-sulfanylhexa-2,4-dienoyl]amino]cyclohexane-1-carboxylate has a molecular weight of 297.42 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(2E,4Z)-2-methyl-5-sulfanylhexa-2,4-dienoyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 163789190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).