S-[(2Z,4Z)-3-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]hexa-2,4-dien-2-yl] prop-2-ynethioate

C22H33NO2S — CID 157024537

IUPACS-[(2Z,4Z)-3-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]hexa-2,4-dien-2-yl] prop-2-ynethioate
SMILESC#CC(=O)S/C(C)=C(/C=C\C)NC(=O)C1(CC(CC)CC)CCCCC1
InChIInChI=1S/C22H33NO2S/c1-6-13-19(17(5)26-20(24)9-4)23-21(25)22(14-11-10-12-15-22)16-18(7-2)8-3/h4,6,13,18H,7-8,10-12,14-16H2,1-3,5H3,(H,23,25)/b13-6-,19-17-
InChIKeyMQUPEXNRAIFQCA-NNSJXWPCSA-N
MW375.58 g/mol
LogP5.58
Rot. Bonds8

About S-[(2Z,4Z)-3-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]hexa-2,4-dien-2-yl] prop-2-ynethioate

S-[(2Z,4Z)-3-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]hexa-2,4-dien-2-yl] prop-2-ynethioate (PubChem CID 157024537) has the molecular formula C22H33NO2S and a molecular weight of 375.58 g/mol. Its IUPAC name is S-[(2Z,4Z)-3-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]hexa-2,4-dien-2-yl] prop-2-ynethioate.

Molecular Properties

Compound NameS-[(2Z,4Z)-3-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]hexa-2,4-dien-2-yl] prop-2-ynethioate
PubChem CID157024537
Molecular FormulaC22H33NO2S
Molecular Weight375.58 g/mol
Exact Mass375.22
IUPAC NameS-[(2Z,4Z)-3-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]hexa-2,4-dien-2-yl] prop-2-ynethioate
SMILESC#CC(=O)S/C(C)=C(/C=C\C)NC(=O)C1(CC(CC)CC)CCCCC1
InChIInChI=1S/C22H33NO2S/c1-6-13-19(17(5)26-20(24)9-4)23-21(25)22(14-11-10-12-15-22)16-18(7-2)8-3/h4,6,13,18H,7-8,10-12,14-16H2,1-3,5H3,(H,23,25)/b13-6-,19-17-
InChIKeyMQUPEXNRAIFQCA-NNSJXWPCSA-N
XLogP5.58
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.58
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze S-[(2Z,4Z)-3-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]hexa-2,4-dien-2-yl] prop-2-ynethioate with MolForge

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Related Compounds

1-(2-ethylbutyl)cyclohexane-1-carbothioic S-acid
CID 123653891
N-but-3-yn-2-yl-1-(2-methylpropyl)cyclopentane-1-carboxamide
CID 114390037
S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] methanethioate
CID 142965894
S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 3,3,3-trideuterio-2-(trideuteriomethyl)propanethioate
CID 76973697
(2S)-2-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]-2-(propylamino)cyclohexan-1-one
CID 167272620
S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] cyclohept-4-ene-1-carbothioate
CID 162474079
2-methyl-1-[1-(2-methylpropyl)cyclohexyl]propan-1-one
CID 58210371
[1-(2-ethylbutyl)cyclohexyl]methanol
CID 82934579
N-(4-bromo-2-ethylbutyl)-1-(2-methylpropyl)cyclopentane-1-carboxamide
CID 114317729
S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] hexanethioate
CID 25059994
1-(1-ethylcyclopentyl)prop-2-yn-1-one
CID 114978540
S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] cyclohex-2-ene-1-carbothioate
CID 162474084

Frequently Asked Questions

What is the IUPAC name of S-[(2Z,4Z)-3-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]hexa-2,4-dien-2-yl] prop-2-ynethioate?
The IUPAC name of S-[(2Z,4Z)-3-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]hexa-2,4-dien-2-yl] prop-2-ynethioate (CID 157024537) is S-[(2Z,4Z)-3-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]hexa-2,4-dien-2-yl] prop-2-ynethioate.
What is the SMILES notation for S-[(2Z,4Z)-3-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]hexa-2,4-dien-2-yl] prop-2-ynethioate?
The canonical SMILES for S-[(2Z,4Z)-3-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]hexa-2,4-dien-2-yl] prop-2-ynethioate is C#CC(=O)S/C(C)=C(/C=C\C)NC(=O)C1(CC(CC)CC)CCCCC1.
What is the InChIKey of S-[(2Z,4Z)-3-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]hexa-2,4-dien-2-yl] prop-2-ynethioate?
The InChIKey is MQUPEXNRAIFQCA-NNSJXWPCSA-N. The full InChI is InChI=1S/C22H33NO2S/c1-6-13-19(17(5)26-20(24)9-4)23-21(25)22(14-11-10-12-15-22)16-18(7-2)8-3/h4,6,13,18H,7-8,10-12,14-16H2,1-3,5H3,(H,23,25)/b13-6-,19-17-.
What are the key properties of S-[(2Z,4Z)-3-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]hexa-2,4-dien-2-yl] prop-2-ynethioate?
S-[(2Z,4Z)-3-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]hexa-2,4-dien-2-yl] prop-2-ynethioate has a molecular weight of 375.58 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2Z,4Z)-3-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]hexa-2,4-dien-2-yl] prop-2-ynethioate is sourced from PubChem (CID 157024537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).