benzyl (2,5-dioxooxolan-3-yl)sulfanylformate

C12H10O5S — CID 121014938

IUPACbenzyl (2,5-dioxooxolan-3-yl)sulfanylformate
SMILESO=C1CC(SC(=O)OCc2ccccc2)C(=O)O1
InChIInChI=1S/C12H10O5S/c13-10-6-9(11(14)17-10)18-12(15)16-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyXBXWALRVVBUJBN-UHFFFAOYSA-N
MW266.27 g/mol
LogP1.90
Rot. Bonds3

About benzyl (2,5-dioxooxolan-3-yl)sulfanylformate

benzyl (2,5-dioxooxolan-3-yl)sulfanylformate (PubChem CID 121014938) has the molecular formula C12H10O5S and a molecular weight of 266.27 g/mol. Its IUPAC name is benzyl (2,5-dioxooxolan-3-yl)sulfanylformate.

Molecular Properties

Compound Namebenzyl (2,5-dioxooxolan-3-yl)sulfanylformate
PubChem CID121014938
Molecular FormulaC12H10O5S
Molecular Weight266.27 g/mol
Exact Mass266.02
IUPAC Namebenzyl (2,5-dioxooxolan-3-yl)sulfanylformate
SMILESO=C1CC(SC(=O)OCc2ccccc2)C(=O)O1
InChIInChI=1S/C12H10O5S/c13-10-6-9(11(14)17-10)18-12(15)16-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyXBXWALRVVBUJBN-UHFFFAOYSA-N
XLogP1.90
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

benzyl cyclopentylsulfanylformate
CID 156510763
benzyl N-(2,5-dioxooxolan-3-yl)carbamate;benzyl N-(5-oxooxolan-3-yl)carbamate
CID 161325295
benzyl 2-oxooxetane-3-carboxylate
CID 102128365
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
benzyl carbamate;heptahydrochloride
CID 141351835
benzyl acetate;3-benzyloxolane-2,5-dione;(3R)-3-benzyloxolane-2,5-dione;(3R)-3-methyl-4-phenylbutan-2-one;(2S)-2-methyl-3-phenylpropanoic acid
CID 159272455
(2R)-2-amino-3-phenylmethoxycarbonylsulfanylpropanoic acid;hydrochloride
CID 46735194
benzyl 2-[(2S)-3,6-dioxo-1,4-dioxan-2-yl]acetate
CID 66727129
benzyl 3-(2,5-dioxo-1,3-oxazolidin-4-yl)propanoate
CID 4868209
benzyl 2-(2-oxooxolan-3-yl)acetate
CID 91271905
dibenzyl 2-[(1S)-3-oxocyclopentyl]propanedioate
CID 12038066
(2S)-4-oxo-1,1-bis(phenylmethoxycarbonyl)pyrrolidin-1-ium-2-carboxylic acid
CID 89487100

Frequently Asked Questions

What is the IUPAC name of benzyl (2,5-dioxooxolan-3-yl)sulfanylformate?
The IUPAC name of benzyl (2,5-dioxooxolan-3-yl)sulfanylformate (CID 121014938) is benzyl (2,5-dioxooxolan-3-yl)sulfanylformate.
What is the SMILES notation for benzyl (2,5-dioxooxolan-3-yl)sulfanylformate?
The canonical SMILES for benzyl (2,5-dioxooxolan-3-yl)sulfanylformate is O=C1CC(SC(=O)OCc2ccccc2)C(=O)O1.
What is the InChIKey of benzyl (2,5-dioxooxolan-3-yl)sulfanylformate?
The InChIKey is XBXWALRVVBUJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O5S/c13-10-6-9(11(14)17-10)18-12(15)16-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2.
What are the key properties of benzyl (2,5-dioxooxolan-3-yl)sulfanylformate?
benzyl (2,5-dioxooxolan-3-yl)sulfanylformate has a molecular weight of 266.27 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2,5-dioxooxolan-3-yl)sulfanylformate is sourced from PubChem (CID 121014938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).