ethane;N-[3-[1-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]sulfanylethenyl]phenyl]acetamide;toluene

C27H35NOS — CID 143845078

IUPACethane;N-[3-[1-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]sulfanylethenyl]phenyl]acetamide;toluene
SMILESC=C/C=C(C)\C(=C/C)SC(=C)c1cccc(NC(C)=O)c1.CC.Cc1ccccc1
InChIInChI=1S/C18H21NOS.C7H8.C2H6/c1-6-9-13(3)18(7-2)21-14(4)16-10-8-11-17(12-16)19-15(5)20;1-7-5-3-2-4-6-7;1-2/h6-12H,1,4H2,2-3,5H3,(H,19,20);2-6H,1H3;1-2H3/b13-9-,18-7+;;
InChIKeyPJPSSNDYPRLBAS-MBMATIBXSA-N
MW421.65 g/mol
LogP8.41
Rot. Bonds6

About ethane;N-[3-[1-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]sulfanylethenyl]phenyl]acetamide;toluene

ethane;N-[3-[1-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]sulfanylethenyl]phenyl]acetamide;toluene (PubChem CID 143845078) has the molecular formula C27H35NOS and a molecular weight of 421.65 g/mol. Its IUPAC name is ethane;N-[3-[1-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]sulfanylethenyl]phenyl]acetamide;toluene.

Molecular Properties

Compound Nameethane;N-[3-[1-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]sulfanylethenyl]phenyl]acetamide;toluene
PubChem CID143845078
Molecular FormulaC27H35NOS
Molecular Weight421.65 g/mol
Exact Mass421.24
IUPAC Nameethane;N-[3-[1-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]sulfanylethenyl]phenyl]acetamide;toluene
SMILESC=C/C=C(C)\C(=C/C)SC(=C)c1cccc(NC(C)=O)c1.CC.Cc1ccccc1
InChIInChI=1S/C18H21NOS.C7H8.C2H6/c1-6-9-13(3)18(7-2)21-14(4)16-10-8-11-17(12-16)19-15(5)20;1-7-5-3-2-4-6-7;1-2/h6-12H,1,4H2,2-3,5H3,(H,19,20);2-6H,1H3;1-2H3/b13-9-,18-7+;;
InChIKeyPJPSSNDYPRLBAS-MBMATIBXSA-N
XLogP8.41
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.65
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]sulfanylethenyl]aniline
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CID 175205531
N-[3-(methoxyamino)phenyl]acetamide;toluene
CID 163614095
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CID 8858788
(2E)-2-methyl-1-phenylpenta-2,4-dien-1-one
CID 134395022
N-(3-acetamidophenyl)-3-methylbenzamide
CID 766081
N-[3-[(E)-5-(3-acetamidophenyl)oct-4-en-2,6-diyn-4-yl]phenyl]acetamide
CID 146396319
N-(3-methylphenyl)-2-oxo-2-phenylacetamide
CID 82117205
1-methyl-3-[1-[(3Z,5Z)-3-methylhepta-1,3,5-trien-2-yl]sulfanylethenyl]benzene
CID 143844986
N-[3-[(Z)-2-bromo-1-chloroethenyl]phenyl]acetamide
CID 135075501

Frequently Asked Questions

What is the IUPAC name of ethane;N-[3-[1-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]sulfanylethenyl]phenyl]acetamide;toluene?
The IUPAC name of ethane;N-[3-[1-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]sulfanylethenyl]phenyl]acetamide;toluene (CID 143845078) is ethane;N-[3-[1-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]sulfanylethenyl]phenyl]acetamide;toluene.
What is the SMILES notation for ethane;N-[3-[1-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]sulfanylethenyl]phenyl]acetamide;toluene?
The canonical SMILES for ethane;N-[3-[1-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]sulfanylethenyl]phenyl]acetamide;toluene is C=C/C=C(C)\C(=C/C)SC(=C)c1cccc(NC(C)=O)c1.CC.Cc1ccccc1.
What is the InChIKey of ethane;N-[3-[1-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]sulfanylethenyl]phenyl]acetamide;toluene?
The InChIKey is PJPSSNDYPRLBAS-MBMATIBXSA-N. The full InChI is InChI=1S/C18H21NOS.C7H8.C2H6/c1-6-9-13(3)18(7-2)21-14(4)16-10-8-11-17(12-16)19-15(5)20;1-7-5-3-2-4-6-7;1-2/h6-12H,1,4H2,2-3,5H3,(H,19,20);2-6H,1H3;1-2H3/b13-9-,18-7+;;.
What are the key properties of ethane;N-[3-[1-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]sulfanylethenyl]phenyl]acetamide;toluene?
ethane;N-[3-[1-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]sulfanylethenyl]phenyl]acetamide;toluene has a molecular weight of 421.65 g/mol, XLogP of 8.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[3-[1-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]sulfanylethenyl]phenyl]acetamide;toluene is sourced from PubChem (CID 143845078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).