(2-sulfanylidene-1-pyridinyl) 5-(tert-butyldisulfanyl)pentanoate

C14H21NO2S3 — CID 10336832

IUPAC(2-sulfanylidene-1-pyridinyl) 5-(tert-butyldisulfanyl)pentanoate
SMILESCC(C)(C)SSCCCCC(=O)On1ccccc1=S
InChIInChI=1S/C14H21NO2S3/c1-14(2,3)20-19-11-7-5-9-13(16)17-15-10-6-4-8-12(15)18/h4,6,8,10H,5,7,9,11H2,1-3H3
InChIKeyAVQMTTIFYVBIDZ-UHFFFAOYSA-N
MW331.53 g/mol
LogP4.52
Rot. Bonds7

About (2-sulfanylidene-1-pyridinyl) 5-(tert-butyldisulfanyl)pentanoate

(2-sulfanylidene-1-pyridinyl) 5-(tert-butyldisulfanyl)pentanoate (PubChem CID 10336832) has the molecular formula C14H21NO2S3 and a molecular weight of 331.53 g/mol. Its IUPAC name is (2-sulfanylidene-1-pyridinyl) 5-(tert-butyldisulfanyl)pentanoate.

Molecular Properties

Compound Name(2-sulfanylidene-1-pyridinyl) 5-(tert-butyldisulfanyl)pentanoate
PubChem CID10336832
Molecular FormulaC14H21NO2S3
Molecular Weight331.53 g/mol
Exact Mass331.07
IUPAC Name(2-sulfanylidene-1-pyridinyl) 5-(tert-butyldisulfanyl)pentanoate
SMILESCC(C)(C)SSCCCCC(=O)On1ccccc1=S
InChIInChI=1S/C14H21NO2S3/c1-14(2,3)20-19-11-7-5-9-13(16)17-15-10-6-4-8-12(15)18/h4,6,8,10H,5,7,9,11H2,1-3H3
InChIKeyAVQMTTIFYVBIDZ-UHFFFAOYSA-N
XLogP4.52
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.53
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-(2-oxo-1-pyridinyl) 7-O-(2-sulfanylidene-1-pyridinyl) heptanedioate
CID 129117687
1-O-(2-oxo-1-pyridinyl) 5-O-(2-sulfanylidene-1-pyridinyl) pentanedioate
CID 129117690
(2-sulfanylidene-1-pyridinyl) 5-acridin-9-ylpentanoate
CID 10045812
(2-sulfanylidene-1-pyridinyl) (3E)-5-methylhexa-3,5-dienoate
CID 102356414
(2-sulfanylidene-1-pyridinyl) 2,2-dimethylundecanoate
CID 100956559
bis(2-sulfanylidene-1-pyridinyl) benzene-1,4-dicarboxylate
CID 122591707
6-(tert-butyldisulfanyl)hexanoic acid
CID 10263528
(2-sulfanylidene-1-pyridinyl) N-acetyl-N-methylcarbamate
CID 11075096
(2-sulfanylidene-1-pyridinyl) 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate
CID 15476695
(2-sulfanylidene-1-pyridinyl) 3-methyl-2-phenylbut-2-enoate
CID 10708273
(2,5-dihydroxypyrrol-1-yl) 11-methylsulfanylundecanoate
CID 90732127
(2-sulfanylidene-1-pyridinyl) N-butyl-N-(2-methylpropanoyl)carbamate
CID 14921558

Frequently Asked Questions

What is the IUPAC name of (2-sulfanylidene-1-pyridinyl) 5-(tert-butyldisulfanyl)pentanoate?
The IUPAC name of (2-sulfanylidene-1-pyridinyl) 5-(tert-butyldisulfanyl)pentanoate (CID 10336832) is (2-sulfanylidene-1-pyridinyl) 5-(tert-butyldisulfanyl)pentanoate.
What is the SMILES notation for (2-sulfanylidene-1-pyridinyl) 5-(tert-butyldisulfanyl)pentanoate?
The canonical SMILES for (2-sulfanylidene-1-pyridinyl) 5-(tert-butyldisulfanyl)pentanoate is CC(C)(C)SSCCCCC(=O)On1ccccc1=S.
What is the InChIKey of (2-sulfanylidene-1-pyridinyl) 5-(tert-butyldisulfanyl)pentanoate?
The InChIKey is AVQMTTIFYVBIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S3/c1-14(2,3)20-19-11-7-5-9-13(16)17-15-10-6-4-8-12(15)18/h4,6,8,10H,5,7,9,11H2,1-3H3.
What are the key properties of (2-sulfanylidene-1-pyridinyl) 5-(tert-butyldisulfanyl)pentanoate?
(2-sulfanylidene-1-pyridinyl) 5-(tert-butyldisulfanyl)pentanoate has a molecular weight of 331.53 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylidene-1-pyridinyl) 5-(tert-butyldisulfanyl)pentanoate is sourced from PubChem (CID 10336832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).