1-O-benzyl 4-O-methyl 2-(phenylsulfanylmethyl)butanedioate

C19H20O4S — CID 86280207

IUPAC1-O-benzyl 4-O-methyl 2-(phenylsulfanylmethyl)butanedioate
SMILESCOC(=O)CC(CSc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H20O4S/c1-22-18(20)12-16(14-24-17-10-6-3-7-11-17)19(21)23-13-15-8-4-2-5-9-15/h2-11,16H,12-14H2,1H3
InChIKeyWCPPSTFCJRFYEO-UHFFFAOYSA-N
MW344.43 g/mol
LogP3.70
Rot. Bonds8

About 1-O-benzyl 4-O-methyl 2-(phenylsulfanylmethyl)butanedioate

1-O-benzyl 4-O-methyl 2-(phenylsulfanylmethyl)butanedioate (PubChem CID 86280207) has the molecular formula C19H20O4S and a molecular weight of 344.43 g/mol. Its IUPAC name is 1-O-benzyl 4-O-methyl 2-(phenylsulfanylmethyl)butanedioate.

Molecular Properties

Compound Name1-O-benzyl 4-O-methyl 2-(phenylsulfanylmethyl)butanedioate
PubChem CID86280207
Molecular FormulaC19H20O4S
Molecular Weight344.43 g/mol
Exact Mass344.11
IUPAC Name1-O-benzyl 4-O-methyl 2-(phenylsulfanylmethyl)butanedioate
SMILESCOC(=O)CC(CSc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H20O4S/c1-22-18(20)12-16(14-24-17-10-6-3-7-11-17)19(21)23-13-15-8-4-2-5-9-15/h2-11,16H,12-14H2,1H3
InChIKeyWCPPSTFCJRFYEO-UHFFFAOYSA-N
XLogP3.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-phenylsulfanyl-2-(phenylsulfanylmethyl)propanoate
CID 13347330
dipropan-2-yl 2-(phenylsulfanylmethyl)butanedioate
CID 23276005
dibenzyl (2R)-2-(sulfanylmethyl)butanedioate
CID 159245060
methyl (3R)-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 11833969
methyl (3R)-4-amino-3-benzyl-4-oxobutanoate
CID 170449979
benzyl 2-methyl-3-pyridin-4-ylsulfanylpropanoate
CID 106483812
ethyl 2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate
CID 57360885
(3R)-3-(methoxymethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 175165808
1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate
CID 56777388
6-O-benzyl 1-O-methyl 3-hydroxyhexanedioate
CID 24978294
benzyl 4-amino-2-chloro-3-hydroxy-5-phenylsulfanylpentanoate
CID 141069077
benzyl N-[(2S)-3-hydroxy-1,4-bis(phenylsulfanyl)butan-2-yl]carbamate
CID 57193424

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-methyl 2-(phenylsulfanylmethyl)butanedioate?
The IUPAC name of 1-O-benzyl 4-O-methyl 2-(phenylsulfanylmethyl)butanedioate (CID 86280207) is 1-O-benzyl 4-O-methyl 2-(phenylsulfanylmethyl)butanedioate.
What is the SMILES notation for 1-O-benzyl 4-O-methyl 2-(phenylsulfanylmethyl)butanedioate?
The canonical SMILES for 1-O-benzyl 4-O-methyl 2-(phenylsulfanylmethyl)butanedioate is COC(=O)CC(CSc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 4-O-methyl 2-(phenylsulfanylmethyl)butanedioate?
The InChIKey is WCPPSTFCJRFYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4S/c1-22-18(20)12-16(14-24-17-10-6-3-7-11-17)19(21)23-13-15-8-4-2-5-9-15/h2-11,16H,12-14H2,1H3.
What are the key properties of 1-O-benzyl 4-O-methyl 2-(phenylsulfanylmethyl)butanedioate?
1-O-benzyl 4-O-methyl 2-(phenylsulfanylmethyl)butanedioate has a molecular weight of 344.43 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-methyl 2-(phenylsulfanylmethyl)butanedioate is sourced from PubChem (CID 86280207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).