ethylsulfanylcarbonyloxymethyl furan-2-carboxylate

C9H10O5S — CID 14800947

IUPACethylsulfanylcarbonyloxymethyl furan-2-carboxylate
SMILESCCSC(=O)OCOC(=O)c1ccco1
InChIInChI=1S/C9H10O5S/c1-2-15-9(11)14-6-13-8(10)7-4-3-5-12-7/h3-5H,2,6H2,1H3
InChIKeyWBYQIZAFINSCRA-UHFFFAOYSA-N
MW230.24 g/mol
LogP2.28
Rot. Bonds4

About ethylsulfanylcarbonyloxymethyl furan-2-carboxylate

ethylsulfanylcarbonyloxymethyl furan-2-carboxylate (PubChem CID 14800947) has the molecular formula C9H10O5S and a molecular weight of 230.24 g/mol. Its IUPAC name is ethylsulfanylcarbonyloxymethyl furan-2-carboxylate.

Molecular Properties

Compound Nameethylsulfanylcarbonyloxymethyl furan-2-carboxylate
PubChem CID14800947
Molecular FormulaC9H10O5S
Molecular Weight230.24 g/mol
Exact Mass230.02
IUPAC Nameethylsulfanylcarbonyloxymethyl furan-2-carboxylate
SMILESCCSC(=O)OCOC(=O)c1ccco1
InChIInChI=1S/C9H10O5S/c1-2-15-9(11)14-6-13-8(10)7-4-3-5-12-7/h3-5H,2,6H2,1H3
InChIKeyWBYQIZAFINSCRA-UHFFFAOYSA-N
XLogP2.28
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

bromomethyl furan-2-carboxylate
CID 54363056
3-trimethylstannylpropyl furan-2-carboxylate
CID 12901421
[3-(furan-2-carbonyloxymethyl)-2,4,6-trimethylphenyl]methyl furan-2-carboxylate
CID 7891692
[5-(furan-2-carbonyloxymethyl)-3-pyridinyl]methyl furan-2-carboxylate
CID 4534837
[(1R,3R)-2,2-dichloro-3-(furan-2-carbonyloxymethyl)cyclopropyl]methyl furan-2-carboxylate
CID 1183207
6-chlorohexyl furan-2-carboxylate
CID 91704997
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] furan-2-carboxylate
CID 2631632
[(2S)-3-hydroxy-2-methyl-2-phenylpropyl] furan-2-carboxylate
CID 11402713
methane;propan-2-yl furan-2-carboxylate
CID 157166715
3-(furan-2-carbonyloxy)propane-1-sulfonic acid
CID 88573646
diethyl 2-amino-2-(furan-2-carbonyl)propanedioate
CID 174833860
ethyl 3-(furan-2-yl)-3-oxopropanoate
CID 2759240

Frequently Asked Questions

What is the IUPAC name of ethylsulfanylcarbonyloxymethyl furan-2-carboxylate?
The IUPAC name of ethylsulfanylcarbonyloxymethyl furan-2-carboxylate (CID 14800947) is ethylsulfanylcarbonyloxymethyl furan-2-carboxylate.
What is the SMILES notation for ethylsulfanylcarbonyloxymethyl furan-2-carboxylate?
The canonical SMILES for ethylsulfanylcarbonyloxymethyl furan-2-carboxylate is CCSC(=O)OCOC(=O)c1ccco1.
What is the InChIKey of ethylsulfanylcarbonyloxymethyl furan-2-carboxylate?
The InChIKey is WBYQIZAFINSCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5S/c1-2-15-9(11)14-6-13-8(10)7-4-3-5-12-7/h3-5H,2,6H2,1H3.
What are the key properties of ethylsulfanylcarbonyloxymethyl furan-2-carboxylate?
ethylsulfanylcarbonyloxymethyl furan-2-carboxylate has a molecular weight of 230.24 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethylsulfanylcarbonyloxymethyl furan-2-carboxylate is sourced from PubChem (CID 14800947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).