(2-sulfanylidene-1-pyridinyl) 2,2-dimethylundecanoate

C18H29NO2S — CID 100956559

IUPAC(2-sulfanylidene-1-pyridinyl) 2,2-dimethylundecanoate
SMILESCCCCCCCCCC(C)(C)C(=O)On1ccccc1=S
InChIInChI=1S/C18H29NO2S/c1-4-5-6-7-8-9-11-14-18(2,3)17(20)21-19-15-12-10-13-16(19)22/h10,12-13,15H,4-9,11,14H2,1-3H3
InChIKeyJXPJHYIGWKDCGV-UHFFFAOYSA-N
MW323.50 g/mol
LogP5.34
Rot. Bonds10

About (2-sulfanylidene-1-pyridinyl) 2,2-dimethylundecanoate

(2-sulfanylidene-1-pyridinyl) 2,2-dimethylundecanoate (PubChem CID 100956559) has the molecular formula C18H29NO2S and a molecular weight of 323.50 g/mol. Its IUPAC name is (2-sulfanylidene-1-pyridinyl) 2,2-dimethylundecanoate.

Molecular Properties

Compound Name(2-sulfanylidene-1-pyridinyl) 2,2-dimethylundecanoate
PubChem CID100956559
Molecular FormulaC18H29NO2S
Molecular Weight323.50 g/mol
Exact Mass323.19
IUPAC Name(2-sulfanylidene-1-pyridinyl) 2,2-dimethylundecanoate
SMILESCCCCCCCCCC(C)(C)C(=O)On1ccccc1=S
InChIInChI=1S/C18H29NO2S/c1-4-5-6-7-8-9-11-14-18(2,3)17(20)21-19-15-12-10-13-16(19)22/h10,12-13,15H,4-9,11,14H2,1-3H3
InChIKeyJXPJHYIGWKDCGV-UHFFFAOYSA-N
XLogP5.34
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.50
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2,2-dimethyloctanoyloxy)lead
CID 90470718
1-O-(2-oxo-1-pyridinyl) 7-O-(2-sulfanylidene-1-pyridinyl) heptanedioate
CID 129117687
bis(2-sulfanylidene-1-pyridinyl) benzene-1,4-dicarboxylate
CID 122591707
(2-sulfanylidene-1-pyridinyl) 5-(tert-butyldisulfanyl)pentanoate
CID 10336832
(4-phenylmethoxyphenyl) 2,2-dimethylheptanoate
CID 118334741
azanium methyl 2,2-dimethyloctadecanoate
CID 22238515
propyl 2,2-dimethylhexadecanoate
CID 57107993
2,2-dimethyldodecanoyl chloride
CID 15656432
2-methyl-2-phenylmethoxycarbonylundecanoic acid
CID 150503047
(2-hexyl-2-methyldecyl) benzoate
CID 138503847
2-methyl-2-phenylicosaneperoxoic acid
CID 88610014
dibenzyl 2-hexyl-2-nonylpropanedioate
CID 70122186

Frequently Asked Questions

What is the IUPAC name of (2-sulfanylidene-1-pyridinyl) 2,2-dimethylundecanoate?
The IUPAC name of (2-sulfanylidene-1-pyridinyl) 2,2-dimethylundecanoate (CID 100956559) is (2-sulfanylidene-1-pyridinyl) 2,2-dimethylundecanoate.
What is the SMILES notation for (2-sulfanylidene-1-pyridinyl) 2,2-dimethylundecanoate?
The canonical SMILES for (2-sulfanylidene-1-pyridinyl) 2,2-dimethylundecanoate is CCCCCCCCCC(C)(C)C(=O)On1ccccc1=S.
What is the InChIKey of (2-sulfanylidene-1-pyridinyl) 2,2-dimethylundecanoate?
The InChIKey is JXPJHYIGWKDCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2S/c1-4-5-6-7-8-9-11-14-18(2,3)17(20)21-19-15-12-10-13-16(19)22/h10,12-13,15H,4-9,11,14H2,1-3H3.
What are the key properties of (2-sulfanylidene-1-pyridinyl) 2,2-dimethylundecanoate?
(2-sulfanylidene-1-pyridinyl) 2,2-dimethylundecanoate has a molecular weight of 323.50 g/mol, XLogP of 5.34, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylidene-1-pyridinyl) 2,2-dimethylundecanoate is sourced from PubChem (CID 100956559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).