dimethyl (2S,3S)-2,3-bis(pyridin-2-ylsulfanyl)butanedioate

C16H16N2O4S2 — CID 7140272

IUPACdimethyl (2S,3S)-2,3-bis(pyridin-2-ylsulfanyl)butanedioate
SMILESCOC(=O)[C@H](Sc1ccccn1)[C@@H](Sc1ccccn1)C(=O)OC
InChIInChI=1S/C16H16N2O4S2/c1-21-15(19)13(23-11-7-3-5-9-17-11)14(16(20)22-2)24-12-8-4-6-10-18-12/h3-10,13-14H,1-2H3/t13-,14-/m1/s1
InChIKeyOPAVZQBCFPCMBR-ZIAGYGMSSA-N
MW364.45 g/mol
LogP2.44
Rot. Bonds7

About dimethyl (2S,3S)-2,3-bis(pyridin-2-ylsulfanyl)butanedioate

dimethyl (2S,3S)-2,3-bis(pyridin-2-ylsulfanyl)butanedioate (PubChem CID 7140272) has the molecular formula C16H16N2O4S2 and a molecular weight of 364.45 g/mol. Its IUPAC name is dimethyl (2S,3S)-2,3-bis(pyridin-2-ylsulfanyl)butanedioate.

Molecular Properties

Compound Namedimethyl (2S,3S)-2,3-bis(pyridin-2-ylsulfanyl)butanedioate
PubChem CID7140272
Molecular FormulaC16H16N2O4S2
Molecular Weight364.45 g/mol
Exact Mass364.06
IUPAC Namedimethyl (2S,3S)-2,3-bis(pyridin-2-ylsulfanyl)butanedioate
SMILESCOC(=O)[C@H](Sc1ccccn1)[C@@H](Sc1ccccn1)C(=O)OC
InChIInChI=1S/C16H16N2O4S2/c1-21-15(19)13(23-11-7-3-5-9-17-11)14(16(20)22-2)24-12-8-4-6-10-18-12/h3-10,13-14H,1-2H3/t13-,14-/m1/s1
InChIKeyOPAVZQBCFPCMBR-ZIAGYGMSSA-N
XLogP2.44
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 15933310
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2-pyridin-2-ylsulfanylbutanamide
CID 21127936
methyl 3-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-pyridin-2-ylsulfanylpropanoate
CID 10968285
methyl (2R)-2-amino-2-pyridin-2-ylacetate
CID 86316521
2-pyridin-2-ylsulfanylpentanamide;hydrochloride
CID 21127939
4-pyridin-2-ylsulfanylpentan-2-one
CID 64727463
2-methyl-2-(propan-2-ylamino)-4-pyridin-2-ylsulfanylpentanamide
CID 64709128
methyl 2-amino-3-pyridin-2-ylsulfanylbenzoate
CID 113333406
2-phenyl-2-pyridin-2-ylsulfanylacetic acid
CID 18073234
2-pyridin-2-yl-2-pyridin-2-ylsulfanylacetamide;dihydrochloride
CID 21151060

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3S)-2,3-bis(pyridin-2-ylsulfanyl)butanedioate?
The IUPAC name of dimethyl (2S,3S)-2,3-bis(pyridin-2-ylsulfanyl)butanedioate (CID 7140272) is dimethyl (2S,3S)-2,3-bis(pyridin-2-ylsulfanyl)butanedioate.
What is the SMILES notation for dimethyl (2S,3S)-2,3-bis(pyridin-2-ylsulfanyl)butanedioate?
The canonical SMILES for dimethyl (2S,3S)-2,3-bis(pyridin-2-ylsulfanyl)butanedioate is COC(=O)[C@H](Sc1ccccn1)[C@@H](Sc1ccccn1)C(=O)OC.
What is the InChIKey of dimethyl (2S,3S)-2,3-bis(pyridin-2-ylsulfanyl)butanedioate?
The InChIKey is OPAVZQBCFPCMBR-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H16N2O4S2/c1-21-15(19)13(23-11-7-3-5-9-17-11)14(16(20)22-2)24-12-8-4-6-10-18-12/h3-10,13-14H,1-2H3/t13-,14-/m1/s1.
What are the key properties of dimethyl (2S,3S)-2,3-bis(pyridin-2-ylsulfanyl)butanedioate?
dimethyl (2S,3S)-2,3-bis(pyridin-2-ylsulfanyl)butanedioate has a molecular weight of 364.45 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3S)-2,3-bis(pyridin-2-ylsulfanyl)butanedioate is sourced from PubChem (CID 7140272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).