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

C12H13NO2S — CID 102356414

IUPAC(2-sulfanylidene-1-pyridinyl) (3E)-5-methylhexa-3,5-dienoate
SMILESC=C(C)/C=C/CC(=O)On1ccccc1=S
InChIInChI=1S/C12H13NO2S/c1-10(2)6-5-8-12(14)15-13-9-4-3-7-11(13)16/h3-7,9H,1,8H2,2H3/b6-5+
InChIKeyYEIIBDRRVHCUKD-AATRIKPKSA-N
MW235.31 g/mol
LogP2.70
Rot. Bonds4

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

(2-sulfanylidene-1-pyridinyl) (3E)-5-methylhexa-3,5-dienoate (PubChem CID 102356414) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is (2-sulfanylidene-1-pyridinyl) (3E)-5-methylhexa-3,5-dienoate.

Molecular Properties

Compound Name(2-sulfanylidene-1-pyridinyl) (3E)-5-methylhexa-3,5-dienoate
PubChem CID102356414
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name(2-sulfanylidene-1-pyridinyl) (3E)-5-methylhexa-3,5-dienoate
SMILESC=C(C)/C=C/CC(=O)On1ccccc1=S
InChIInChI=1S/C12H13NO2S/c1-10(2)6-5-8-12(14)15-13-9-4-3-7-11(13)16/h3-7,9H,1,8H2,2H3/b6-5+
InChIKeyYEIIBDRRVHCUKD-AATRIKPKSA-N
XLogP2.70
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.70
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'}

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Related Compounds

(2-sulfanylidene-1-pyridinyl) 3,3-dimethylbutanoate
CID 71321556
1-O-(2-oxo-1-pyridinyl) 5-O-(2-sulfanylidene-1-pyridinyl) pentanedioate
CID 129117690
(2-sulfanylidene-1-pyridinyl) N-acetyl-N-methylcarbamate
CID 11075096
bis(2-sulfanylidene-1-pyridinyl) benzene-1,4-dicarboxylate
CID 122591707
(2-sulfanylidene-1-pyridinyl) 5-(tert-butyldisulfanyl)pentanoate
CID 10336832
1-ethoxypyridine-2-thione
CID 15326041
(2-sulfanylidene-1-pyridinyl) 5-acridin-9-ylpentanoate
CID 10045812
ethyl 5-methylhexa-3,5-dienoate
CID 54020800
(2-sulfanylidene-1-pyridinyl) 2-[2-methoxy-6-[(E)-prop-1-enyl]phenoxy]acetate
CID 10246133
(2-sulfanylidene-1-pyridinyl) (3E,5E)-2,2-dimethylhepta-3,5-dienoate
CID 143783303
(2-sulfanylidene-1-pyridinyl) 2,2-dimethylundecanoate
CID 100956559
1-(2-methylpent-4-enoxy)pyridine-2-thione
CID 10584540

Frequently Asked Questions

What is the IUPAC name of (2-sulfanylidene-1-pyridinyl) (3E)-5-methylhexa-3,5-dienoate?
The IUPAC name of (2-sulfanylidene-1-pyridinyl) (3E)-5-methylhexa-3,5-dienoate (CID 102356414) is (2-sulfanylidene-1-pyridinyl) (3E)-5-methylhexa-3,5-dienoate.
What is the SMILES notation for (2-sulfanylidene-1-pyridinyl) (3E)-5-methylhexa-3,5-dienoate?
The canonical SMILES for (2-sulfanylidene-1-pyridinyl) (3E)-5-methylhexa-3,5-dienoate is C=C(C)/C=C/CC(=O)On1ccccc1=S.
What is the InChIKey of (2-sulfanylidene-1-pyridinyl) (3E)-5-methylhexa-3,5-dienoate?
The InChIKey is YEIIBDRRVHCUKD-AATRIKPKSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-10(2)6-5-8-12(14)15-13-9-4-3-7-11(13)16/h3-7,9H,1,8H2,2H3/b6-5+.
What are the key properties of (2-sulfanylidene-1-pyridinyl) (3E)-5-methylhexa-3,5-dienoate?
(2-sulfanylidene-1-pyridinyl) (3E)-5-methylhexa-3,5-dienoate has a molecular weight of 235.31 g/mol, XLogP of 2.70, 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)-5-methylhexa-3,5-dienoate is sourced from PubChem (CID 102356414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).