dibenzyl (2R)-2-(sulfanylmethyl)butanedioate

C19H20O4S — CID 159245060

IUPACdibenzyl (2R)-2-(sulfanylmethyl)butanedioate
SMILESO=C(C[C@@H](CS)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C19H20O4S/c20-18(22-12-15-7-3-1-4-8-15)11-17(14-24)19(21)23-13-16-9-5-2-6-10-16/h1-10,17,24H,11-14H2/t17-/m0/s1
InChIKeyYVJGLFBQBNAIEW-KRWDZBQOSA-N
MW344.43 g/mol
LogP3.41
Rot. Bonds8

About dibenzyl (2R)-2-(sulfanylmethyl)butanedioate

dibenzyl (2R)-2-(sulfanylmethyl)butanedioate (PubChem CID 159245060) has the molecular formula C19H20O4S and a molecular weight of 344.43 g/mol. Its IUPAC name is dibenzyl (2R)-2-(sulfanylmethyl)butanedioate.

Molecular Properties

Compound Namedibenzyl (2R)-2-(sulfanylmethyl)butanedioate
PubChem CID159245060
Molecular FormulaC19H20O4S
Molecular Weight344.43 g/mol
Exact Mass344.11
IUPAC Namedibenzyl (2R)-2-(sulfanylmethyl)butanedioate
SMILESO=C(C[C@@H](CS)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C19H20O4S/c20-18(22-12-15-7-3-1-4-8-15)11-17(14-24)19(21)23-13-16-9-5-2-6-10-16/h1-10,17,24H,11-14H2/t17-/m0/s1
InChIKeyYVJGLFBQBNAIEW-KRWDZBQOSA-N
XLogP3.41
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid
CID 22986863
dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl 3-acetyl-5-oxohexanoate
CID 90944680
benzyl 2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]acetate
CID 56608471
CID 88730426
CID 88730426
CID 173397882
CID 173397882
benzyl 3-hydroxybutanoate
CID 562226
benzyl 3,4-dimethylhexanoate
CID 123356915
dibenzyl 2-amino-3-hydroxypentanedioate
CID 150974929
dibenzyl 2-[diamino(hydroxy)methyl]butanedioate
CID 18914860
benzyl 2-sulfanylacetate;trimethylstannane
CID 173446613
CID 134956776
CID 134956776

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2R)-2-(sulfanylmethyl)butanedioate?
The IUPAC name of dibenzyl (2R)-2-(sulfanylmethyl)butanedioate (CID 159245060) is dibenzyl (2R)-2-(sulfanylmethyl)butanedioate.
What is the SMILES notation for dibenzyl (2R)-2-(sulfanylmethyl)butanedioate?
The canonical SMILES for dibenzyl (2R)-2-(sulfanylmethyl)butanedioate is O=C(C[C@@H](CS)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of dibenzyl (2R)-2-(sulfanylmethyl)butanedioate?
The InChIKey is YVJGLFBQBNAIEW-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20O4S/c20-18(22-12-15-7-3-1-4-8-15)11-17(14-24)19(21)23-13-16-9-5-2-6-10-16/h1-10,17,24H,11-14H2/t17-/m0/s1.
What are the key properties of dibenzyl (2R)-2-(sulfanylmethyl)butanedioate?
dibenzyl (2R)-2-(sulfanylmethyl)butanedioate has a molecular weight of 344.43 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2R)-2-(sulfanylmethyl)butanedioate is sourced from PubChem (CID 159245060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).