(2-sulfanylidene-1-pyridinyl) (3E,5E)-2,2-dimethylhepta-3,5-dienoate

C14H17NO2S — CID 143783303

IUPAC(2-sulfanylidene-1-pyridinyl) (3E,5E)-2,2-dimethylhepta-3,5-dienoate
SMILESC/C=C/C=C/C(C)(C)C(=O)On1ccccc1=S
InChIInChI=1S/C14H17NO2S/c1-4-5-7-10-14(2,3)13(16)17-15-11-8-6-9-12(15)18/h4-11H,1-3H3/b5-4+,10-7+
InChIKeyPHSWGFIAHNGPHN-YIORLJKJSA-N
MW263.36 g/mol
LogP3.33
Rot. Bonds4

About (2-sulfanylidene-1-pyridinyl) (3E,5E)-2,2-dimethylhepta-3,5-dienoate

(2-sulfanylidene-1-pyridinyl) (3E,5E)-2,2-dimethylhepta-3,5-dienoate (PubChem CID 143783303) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is (2-sulfanylidene-1-pyridinyl) (3E,5E)-2,2-dimethylhepta-3,5-dienoate.

Molecular Properties

Compound Name(2-sulfanylidene-1-pyridinyl) (3E,5E)-2,2-dimethylhepta-3,5-dienoate
PubChem CID143783303
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name(2-sulfanylidene-1-pyridinyl) (3E,5E)-2,2-dimethylhepta-3,5-dienoate
SMILESC/C=C/C=C/C(C)(C)C(=O)On1ccccc1=S
InChIInChI=1S/C14H17NO2S/c1-4-5-7-10-14(2,3)13(16)17-15-11-8-6-9-12(15)18/h4-11H,1-3H3/b5-4+,10-7+
InChIKeyPHSWGFIAHNGPHN-YIORLJKJSA-N
XLogP3.33
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-sulfanylidene-1-pyridinyl) (3E,5E)-2,2-dimethylhepta-3,5-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-sulfanylidene-1-pyridinyl) 3,3-dimethylbutanoate
CID 71321556
(2-sulfanylidene-1-pyridinyl) N-acetyl-N-methylcarbamate
CID 11075096
(2-sulfanylidene-1-pyridinyl) 2-(diphenoxyphosphoryloxymethyl)-2-methoxy-3,3-dimethylbutanoate
CID 102241822
(2-sulfanylidene-1-pyridinyl) (3E)-5-methylhexa-3,5-dienoate
CID 102356414
(2-sulfanylidene-1-pyridinyl) 5-(tert-butyldisulfanyl)pentanoate
CID 10336832
(2-sulfanylidene-1-pyridinyl) 2-[2-methoxy-6-[(E)-prop-1-enyl]phenoxy]acetate
CID 10246133
1-O-(2-oxo-1-pyridinyl) 5-O-(2-sulfanylidene-1-pyridinyl) pentanedioate
CID 129117690
1-O-(2-oxo-1-pyridinyl) 7-O-(2-sulfanylidene-1-pyridinyl) heptanedioate
CID 129117687
(2-sulfanylidene-1-pyridinyl) 3-cyanobicyclo[1.1.1]pentane-1-carboxylate
CID 10467090
(2-sulfanylidene-1-pyridinyl) 3-diethoxyphosphoryloxy-2-methoxy-2-methyl-8,8-diphenyloct-7-enoate
CID 101182075
(2-sulfanylidene-1-pyridinyl) N-butyl-N-(2-methylpropanoyl)carbamate
CID 14921558
benzoic acid;ethanol;hexa-2,4-dienoic acid
CID 173357087

Frequently Asked Questions

What is the IUPAC name of (2-sulfanylidene-1-pyridinyl) (3E,5E)-2,2-dimethylhepta-3,5-dienoate?
The IUPAC name of (2-sulfanylidene-1-pyridinyl) (3E,5E)-2,2-dimethylhepta-3,5-dienoate (CID 143783303) is (2-sulfanylidene-1-pyridinyl) (3E,5E)-2,2-dimethylhepta-3,5-dienoate.
What is the SMILES notation for (2-sulfanylidene-1-pyridinyl) (3E,5E)-2,2-dimethylhepta-3,5-dienoate?
The canonical SMILES for (2-sulfanylidene-1-pyridinyl) (3E,5E)-2,2-dimethylhepta-3,5-dienoate is C/C=C/C=C/C(C)(C)C(=O)On1ccccc1=S.
What is the InChIKey of (2-sulfanylidene-1-pyridinyl) (3E,5E)-2,2-dimethylhepta-3,5-dienoate?
The InChIKey is PHSWGFIAHNGPHN-YIORLJKJSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-4-5-7-10-14(2,3)13(16)17-15-11-8-6-9-12(15)18/h4-11H,1-3H3/b5-4+,10-7+.
What are the key properties of (2-sulfanylidene-1-pyridinyl) (3E,5E)-2,2-dimethylhepta-3,5-dienoate?
(2-sulfanylidene-1-pyridinyl) (3E,5E)-2,2-dimethylhepta-3,5-dienoate has a molecular weight of 263.36 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylidene-1-pyridinyl) (3E,5E)-2,2-dimethylhepta-3,5-dienoate is sourced from PubChem (CID 143783303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).