(pyridin-2-yldisulfanyl)oxymethyl 2-methylpropanoate

C10H13NO3S2 — CID 170424233

IUPAC(pyridin-2-yldisulfanyl)oxymethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCOSSc1ccccn1
InChIInChI=1S/C10H13NO3S2/c1-8(2)10(12)13-7-14-16-15-9-5-3-4-6-11-9/h3-6,8H,7H2,1-2H3
InChIKeyREHNEOPAZFCXJH-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.91
Rot. Bonds6

About (pyridin-2-yldisulfanyl)oxymethyl 2-methylpropanoate

(pyridin-2-yldisulfanyl)oxymethyl 2-methylpropanoate (PubChem CID 170424233) has the molecular formula C10H13NO3S2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (pyridin-2-yldisulfanyl)oxymethyl 2-methylpropanoate.

Molecular Properties

Compound Name(pyridin-2-yldisulfanyl)oxymethyl 2-methylpropanoate
PubChem CID170424233
Molecular FormulaC10H13NO3S2
Molecular Weight259.35 g/mol
Exact Mass259.03
IUPAC Name(pyridin-2-yldisulfanyl)oxymethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCOSSc1ccccn1
InChIInChI=1S/C10H13NO3S2/c1-8(2)10(12)13-7-14-16-15-9-5-3-4-6-11-9/h3-6,8H,7H2,1-2H3
InChIKeyREHNEOPAZFCXJH-UHFFFAOYSA-N
XLogP2.91
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.91
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(pyridin-2-yldisulfanyl)propyl carbamate
CID 141443220
(pyridin-2-yldisulfanyl) 2-(2,5-dihydroxypyrrol-1-yl)propanoate
CID 91090926
(2S)-1-(pyridin-2-yldisulfanyl)propan-2-ol
CID 155484839
1-(pyridin-2-yldisulfanyl)propan-2-one
CID 88565959
(pyridin-2-yldisulfanyl) 2-methylpent-2-enoate
CID 175566398
2-pyridin-2-ylsulfanylbutanamide
CID 21127936
dimethyl (2S,3S)-2,3-bis(pyridin-2-ylsulfanyl)butanedioate
CID 7140272
methyl 2-bromo-3-pyridin-2-ylsulfanylpropanoate
CID 81091172
2-pyridin-2-ylsulfanylpentanamide;hydrochloride
CID 21127939
4-pyridin-2-ylsulfanylpentan-2-one
CID 64727463
2-(pyridin-2-yldisulfanyl)pyridine;tin(4+);tetrachloride
CID 21452483
2-methyl-2-(propan-2-ylamino)-4-pyridin-2-ylsulfanylpentanamide
CID 64709128

Frequently Asked Questions

What is the IUPAC name of (pyridin-2-yldisulfanyl)oxymethyl 2-methylpropanoate?
The IUPAC name of (pyridin-2-yldisulfanyl)oxymethyl 2-methylpropanoate (CID 170424233) is (pyridin-2-yldisulfanyl)oxymethyl 2-methylpropanoate.
What is the SMILES notation for (pyridin-2-yldisulfanyl)oxymethyl 2-methylpropanoate?
The canonical SMILES for (pyridin-2-yldisulfanyl)oxymethyl 2-methylpropanoate is CC(C)C(=O)OCOSSc1ccccn1.
What is the InChIKey of (pyridin-2-yldisulfanyl)oxymethyl 2-methylpropanoate?
The InChIKey is REHNEOPAZFCXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S2/c1-8(2)10(12)13-7-14-16-15-9-5-3-4-6-11-9/h3-6,8H,7H2,1-2H3.
What are the key properties of (pyridin-2-yldisulfanyl)oxymethyl 2-methylpropanoate?
(pyridin-2-yldisulfanyl)oxymethyl 2-methylpropanoate has a molecular weight of 259.35 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (pyridin-2-yldisulfanyl)oxymethyl 2-methylpropanoate is sourced from PubChem (CID 170424233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).