(2-sulfanylidene-1-pyridinyl) 3-methyl-2-phenylbut-2-enoate

C16H15NO2S — CID 10708273

IUPAC(2-sulfanylidene-1-pyridinyl) 3-methyl-2-phenylbut-2-enoate
SMILESCC(C)=C(C(=O)On1ccccc1=S)c1ccccc1
InChIInChI=1S/C16H15NO2S/c1-12(2)15(13-8-4-3-5-9-13)16(18)19-17-11-7-6-10-14(17)20/h3-11H,1-2H3
InChIKeyNMWQAEPXVJXBCY-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.67
Rot. Bonds3

About (2-sulfanylidene-1-pyridinyl) 3-methyl-2-phenylbut-2-enoate

(2-sulfanylidene-1-pyridinyl) 3-methyl-2-phenylbut-2-enoate (PubChem CID 10708273) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is (2-sulfanylidene-1-pyridinyl) 3-methyl-2-phenylbut-2-enoate.

Molecular Properties

Compound Name(2-sulfanylidene-1-pyridinyl) 3-methyl-2-phenylbut-2-enoate
PubChem CID10708273
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name(2-sulfanylidene-1-pyridinyl) 3-methyl-2-phenylbut-2-enoate
SMILESCC(C)=C(C(=O)On1ccccc1=S)c1ccccc1
InChIInChI=1S/C16H15NO2S/c1-12(2)15(13-8-4-3-5-9-13)16(18)19-17-11-7-6-10-14(17)20/h3-11H,1-2H3
InChIKeyNMWQAEPXVJXBCY-UHFFFAOYSA-N
XLogP3.67
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2-sulfanylidene-1-pyridinyl) benzene-1,4-dicarboxylate
CID 122591707
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(2-sulfanylidene-1-pyridinyl) (3E)-5-methylhexa-3,5-dienoate
CID 102356414
1-ethoxypyridine-2-thione
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CID 129117687
(2-sulfanylidene-1-pyridinyl) 2,2-dimethylundecanoate
CID 100956559
3-hydroxy-4-phenylhex-3-ene-2,5-dione
CID 76816910
(2-sulfanylidene-1-pyridinyl) 2-[2-methoxy-6-[(E)-prop-1-enyl]phenoxy]acetate
CID 10246133
(2-sulfanylidene-1-pyridinyl) 3-cyanobicyclo[1.1.1]pentane-1-carboxylate
CID 10467090
(2-sulfanylidene-1-pyridinyl) 5-(tert-butyldisulfanyl)pentanoate
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CID 14921558

Frequently Asked Questions

What is the IUPAC name of (2-sulfanylidene-1-pyridinyl) 3-methyl-2-phenylbut-2-enoate?
The IUPAC name of (2-sulfanylidene-1-pyridinyl) 3-methyl-2-phenylbut-2-enoate (CID 10708273) is (2-sulfanylidene-1-pyridinyl) 3-methyl-2-phenylbut-2-enoate.
What is the SMILES notation for (2-sulfanylidene-1-pyridinyl) 3-methyl-2-phenylbut-2-enoate?
The canonical SMILES for (2-sulfanylidene-1-pyridinyl) 3-methyl-2-phenylbut-2-enoate is CC(C)=C(C(=O)On1ccccc1=S)c1ccccc1.
What is the InChIKey of (2-sulfanylidene-1-pyridinyl) 3-methyl-2-phenylbut-2-enoate?
The InChIKey is NMWQAEPXVJXBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c1-12(2)15(13-8-4-3-5-9-13)16(18)19-17-11-7-6-10-14(17)20/h3-11H,1-2H3.
What are the key properties of (2-sulfanylidene-1-pyridinyl) 3-methyl-2-phenylbut-2-enoate?
(2-sulfanylidene-1-pyridinyl) 3-methyl-2-phenylbut-2-enoate has a molecular weight of 285.37 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylidene-1-pyridinyl) 3-methyl-2-phenylbut-2-enoate is sourced from PubChem (CID 10708273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).