(2E,4E)-N-(3-methyl-1,1-dioxothiolan-3-yl)hexa-2,4-dienamide

C11H17NO3S — CID 47144364

IUPAC(2E,4E)-N-(3-methyl-1,1-dioxothiolan-3-yl)hexa-2,4-dienamide
SMILESC/C=C/C=C/C(=O)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C11H17NO3S/c1-3-4-5-6-10(13)12-11(2)7-8-16(14,15)9-11/h3-6H,7-9H2,1-2H3,(H,12,13)/b4-3+,6-5+
InChIKeyVTRMFLGMTOYHBS-VNKDHWASSA-N
MW243.33 g/mol
LogP0.81
Rot. Bonds3

About (2E,4E)-N-(3-methyl-1,1-dioxothiolan-3-yl)hexa-2,4-dienamide

(2E,4E)-N-(3-methyl-1,1-dioxothiolan-3-yl)hexa-2,4-dienamide (PubChem CID 47144364) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is (2E,4E)-N-(3-methyl-1,1-dioxothiolan-3-yl)hexa-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-N-(3-methyl-1,1-dioxothiolan-3-yl)hexa-2,4-dienamide
PubChem CID47144364
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name(2E,4E)-N-(3-methyl-1,1-dioxothiolan-3-yl)hexa-2,4-dienamide
SMILESC/C=C/C=C/C(=O)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C11H17NO3S/c1-3-4-5-6-10(13)12-11(2)7-8-16(14,15)9-11/h3-6H,7-9H2,1-2H3,(H,12,13)/b4-3+,6-5+
InChIKeyVTRMFLGMTOYHBS-VNKDHWASSA-N
XLogP0.81
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 43697281
(E)-3-(furan-2-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide
CID 18155683
5-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)pentanamide
CID 43697288
2-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 16768977
1-amino-N-(3-methyl-1,1-dioxothiolan-3-yl)cyclopropane-1-carboxamide
CID 65464423
3-(2,3-dichlorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide
CID 76857186
[(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioic acid
CID 7058895
1-[[(2E,4E)-hexa-2,4-dienoyl]amino]cycloheptane-1-carboxylic acid
CID 43341626
N-(3-methyl-1,1-dioxothiolan-3-yl)-2-sulfanylpropanamide
CID 107027169
5-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid
CID 60940763
(E)-N-(1-methylcyclohexyl)but-2-enamide
CID 143504839
[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioylsulfanyl N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioate
CID 51496111

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-(3-methyl-1,1-dioxothiolan-3-yl)hexa-2,4-dienamide?
The IUPAC name of (2E,4E)-N-(3-methyl-1,1-dioxothiolan-3-yl)hexa-2,4-dienamide (CID 47144364) is (2E,4E)-N-(3-methyl-1,1-dioxothiolan-3-yl)hexa-2,4-dienamide.
What is the SMILES notation for (2E,4E)-N-(3-methyl-1,1-dioxothiolan-3-yl)hexa-2,4-dienamide?
The canonical SMILES for (2E,4E)-N-(3-methyl-1,1-dioxothiolan-3-yl)hexa-2,4-dienamide is C/C=C/C=C/C(=O)NC1(C)CCS(=O)(=O)C1.
What is the InChIKey of (2E,4E)-N-(3-methyl-1,1-dioxothiolan-3-yl)hexa-2,4-dienamide?
The InChIKey is VTRMFLGMTOYHBS-VNKDHWASSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-3-4-5-6-10(13)12-11(2)7-8-16(14,15)9-11/h3-6H,7-9H2,1-2H3,(H,12,13)/b4-3+,6-5+.
What are the key properties of (2E,4E)-N-(3-methyl-1,1-dioxothiolan-3-yl)hexa-2,4-dienamide?
(2E,4E)-N-(3-methyl-1,1-dioxothiolan-3-yl)hexa-2,4-dienamide has a molecular weight of 243.33 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-(3-methyl-1,1-dioxothiolan-3-yl)hexa-2,4-dienamide is sourced from PubChem (CID 47144364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).