(2Z,4Z)-3-amino-5-phenyl-5-sulfanylpenta-2,4-dienoic acid;ethane

C15H23NO2S — CID 143017894

IUPAC(2Z,4Z)-3-amino-5-phenyl-5-sulfanylpenta-2,4-dienoic acid;ethane
SMILESCC.CC.NC(=C\C(=O)O)/C=C(\S)c1ccccc1
InChIInChI=1S/C11H11NO2S.2C2H6/c12-9(7-11(13)14)6-10(15)8-4-2-1-3-5-8;2*1-2/h1-7,15H,12H2,(H,13,14);2*1-2H3/b9-7-,10-6-;;
InChIKeyYHOUPDNHASMJGT-HVCHZIDASA-N
MW281.42 g/mol
LogP3.94
Rot. Bonds3

About (2Z,4Z)-3-amino-5-phenyl-5-sulfanylpenta-2,4-dienoic acid;ethane

(2Z,4Z)-3-amino-5-phenyl-5-sulfanylpenta-2,4-dienoic acid;ethane (PubChem CID 143017894) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is (2Z,4Z)-3-amino-5-phenyl-5-sulfanylpenta-2,4-dienoic acid;ethane.

Molecular Properties

Compound Name(2Z,4Z)-3-amino-5-phenyl-5-sulfanylpenta-2,4-dienoic acid;ethane
PubChem CID143017894
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name(2Z,4Z)-3-amino-5-phenyl-5-sulfanylpenta-2,4-dienoic acid;ethane
SMILESCC.CC.NC(=C\C(=O)O)/C=C(\S)c1ccccc1
InChIInChI=1S/C11H11NO2S.2C2H6/c12-9(7-11(13)14)6-10(15)8-4-2-1-3-5-8;2*1-2/h1-7,15H,12H2,(H,13,14);2*1-2H3/b9-7-,10-6-;;
InChIKeyYHOUPDNHASMJGT-HVCHZIDASA-N
XLogP3.94
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (2Z,4Z)-3-amino-5-phenyl-5-sulfanylpenta-2,4-dienoic acid;ethane with MolForge

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Related Compounds

(Z)-4-amino-2-oxo-4-phenylbut-3-enamide
CID 164569875
(Z)-4-oxo-3-phenyl-4-sulfanylbut-2-enoic acid
CID 87803480
4-oxo-3-phenyl-4-sulfanylbut-2-enoic acid
CID 57141144
(Z)-3-(methylamino)-3-phenylprop-2-enoic acid
CID 69082862
(1Z,4Z)-1-methylsulfanyl-1,5-diphenyl-5-sulfanylpenta-1,4-dien-3-one
CID 10267545
S-phenyl (Z)-3-phenyl-3-sulfanylprop-2-enethioate
CID 87476824
(Z)-2-amino-1-phenylethenethiol
CID 89189734
(Z)-3-amino-1,3-diphenylprop-2-en-1-one
CID 5376383
methyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate
CID 13165118
sodium;3-amino-1,3-diphenylprop-2-en-1-one;hydride
CID 173426238
diphenylmethanone;ethane
CID 158014879
(Z)-3-amino-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 5376861

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-3-amino-5-phenyl-5-sulfanylpenta-2,4-dienoic acid;ethane?
The IUPAC name of (2Z,4Z)-3-amino-5-phenyl-5-sulfanylpenta-2,4-dienoic acid;ethane (CID 143017894) is (2Z,4Z)-3-amino-5-phenyl-5-sulfanylpenta-2,4-dienoic acid;ethane.
What is the SMILES notation for (2Z,4Z)-3-amino-5-phenyl-5-sulfanylpenta-2,4-dienoic acid;ethane?
The canonical SMILES for (2Z,4Z)-3-amino-5-phenyl-5-sulfanylpenta-2,4-dienoic acid;ethane is CC.CC.NC(=C\C(=O)O)/C=C(\S)c1ccccc1.
What is the InChIKey of (2Z,4Z)-3-amino-5-phenyl-5-sulfanylpenta-2,4-dienoic acid;ethane?
The InChIKey is YHOUPDNHASMJGT-HVCHZIDASA-N. The full InChI is InChI=1S/C11H11NO2S.2C2H6/c12-9(7-11(13)14)6-10(15)8-4-2-1-3-5-8;2*1-2/h1-7,15H,12H2,(H,13,14);2*1-2H3/b9-7-,10-6-;;.
What are the key properties of (2Z,4Z)-3-amino-5-phenyl-5-sulfanylpenta-2,4-dienoic acid;ethane?
(2Z,4Z)-3-amino-5-phenyl-5-sulfanylpenta-2,4-dienoic acid;ethane has a molecular weight of 281.42 g/mol, XLogP of 3.94, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-3-amino-5-phenyl-5-sulfanylpenta-2,4-dienoic acid;ethane is sourced from PubChem (CID 143017894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).