sodium (E)-5-[4-(dimethylamino)phenyl]-2-(1,3-dithiolan-2-ylidene)pent-4-enoate

C16H18NNaO2S2 — CID 102153888

IUPACsodium (E)-5-[4-(dimethylamino)phenyl]-2-(1,3-dithiolan-2-ylidene)pent-4-enoate
SMILESCN(C)c1ccc(/C=C/CC(C(=O)[O-])=C2SCCS2)cc1.[Na+]
InChIInChI=1S/C16H19NO2S2.Na/c1-17(2)13-8-6-12(7-9-13)4-3-5-14(15(18)19)16-20-10-11-21-16;/h3-4,6-9H,5,10-11H2,1-2H3,(H,18,19);/q;+1/p-1/b4-3+;
InChIKeyFCRZMZDRYJLQLE-BJILWQEISA-M
MW343.45 g/mol
LogP-0.40
Rot. Bonds5

About sodium (E)-5-[4-(dimethylamino)phenyl]-2-(1,3-dithiolan-2-ylidene)pent-4-enoate

sodium (E)-5-[4-(dimethylamino)phenyl]-2-(1,3-dithiolan-2-ylidene)pent-4-enoate (PubChem CID 102153888) has the molecular formula C16H18NNaO2S2 and a molecular weight of 343.45 g/mol. Its IUPAC name is sodium (E)-5-[4-(dimethylamino)phenyl]-2-(1,3-dithiolan-2-ylidene)pent-4-enoate.

Molecular Properties

Compound Namesodium (E)-5-[4-(dimethylamino)phenyl]-2-(1,3-dithiolan-2-ylidene)pent-4-enoate
PubChem CID102153888
Molecular FormulaC16H18NNaO2S2
Molecular Weight343.45 g/mol
Exact Mass343.07
IUPAC Namesodium (E)-5-[4-(dimethylamino)phenyl]-2-(1,3-dithiolan-2-ylidene)pent-4-enoate
SMILESCN(C)c1ccc(/C=C/CC(C(=O)[O-])=C2SCCS2)cc1.[Na+]
InChIInChI=1S/C16H19NO2S2.Na/c1-17(2)13-8-6-12(7-9-13)4-3-5-14(15(18)19)16-20-10-11-21-16;/h3-4,6-9H,5,10-11H2,1-2H3,(H,18,19);/q;+1/p-1/b4-3+;
InChIKeyFCRZMZDRYJLQLE-BJILWQEISA-M
XLogP-0.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,7-bis[4-(dimethylamino)phenyl]-4-(1,3-dithian-2-ylidene)hepta-1,6-diene-3,5-dione
CID 3671002
4-[(1E,4E)-5-[4-(dimethylamino)phenyl]penta-1,4-dienyl]-N,N-dimethylaniline
CID 58612965
CID 173417054
CID 173417054
3-[4-(dimethylamino)phenyl]prop-2-en-1-ol
CID 53395716
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
(E)-3-[4-(dimethylamino)phenyl]-N-hydroxyprop-2-enamide
CID 11956153
N,N-dimethyl-4-[(E)-3-nitrosoprop-1-enyl]aniline
CID 91934001
4-[5-(4-chlorophenyl)penta-1,4-dienyl]-N,N-dimethylaniline
CID 58649433
(1E,6E)-1,7-bis[4-(dimethylamino)phenyl]-4-(4-methyl-1,3-dithiolan-2-ylidene)hepta-1,6-diene-3,5-dione
CID 6375031
ethyl 1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperidine-4-carboxylate
CID 782562
1-cyclohexyl-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 54338045
dithian-4-yl 4-[4-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butanoate
CID 123995130

Frequently Asked Questions

What is the IUPAC name of sodium (E)-5-[4-(dimethylamino)phenyl]-2-(1,3-dithiolan-2-ylidene)pent-4-enoate?
The IUPAC name of sodium (E)-5-[4-(dimethylamino)phenyl]-2-(1,3-dithiolan-2-ylidene)pent-4-enoate (CID 102153888) is sodium (E)-5-[4-(dimethylamino)phenyl]-2-(1,3-dithiolan-2-ylidene)pent-4-enoate.
What is the SMILES notation for sodium (E)-5-[4-(dimethylamino)phenyl]-2-(1,3-dithiolan-2-ylidene)pent-4-enoate?
The canonical SMILES for sodium (E)-5-[4-(dimethylamino)phenyl]-2-(1,3-dithiolan-2-ylidene)pent-4-enoate is CN(C)c1ccc(/C=C/CC(C(=O)[O-])=C2SCCS2)cc1.[Na+].
What is the InChIKey of sodium (E)-5-[4-(dimethylamino)phenyl]-2-(1,3-dithiolan-2-ylidene)pent-4-enoate?
The InChIKey is FCRZMZDRYJLQLE-BJILWQEISA-M. The full InChI is InChI=1S/C16H19NO2S2.Na/c1-17(2)13-8-6-12(7-9-13)4-3-5-14(15(18)19)16-20-10-11-21-16;/h3-4,6-9H,5,10-11H2,1-2H3,(H,18,19);/q;+1/p-1/b4-3+;.
What are the key properties of sodium (E)-5-[4-(dimethylamino)phenyl]-2-(1,3-dithiolan-2-ylidene)pent-4-enoate?
sodium (E)-5-[4-(dimethylamino)phenyl]-2-(1,3-dithiolan-2-ylidene)pent-4-enoate has a molecular weight of 343.45 g/mol, XLogP of -0.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-5-[4-(dimethylamino)phenyl]-2-(1,3-dithiolan-2-ylidene)pent-4-enoate is sourced from PubChem (CID 102153888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).