methyl 5-methylsulfinylfuran-2-carboxylate

C7H8O4S — CID 163367642

IUPACmethyl 5-methylsulfinylfuran-2-carboxylate
SMILESCOC(=O)c1ccc(S(C)=O)o1
InChIInChI=1S/C7H8O4S/c1-10-7(8)5-3-4-6(11-5)12(2)9/h3-4H,1-2H3
InChIKeyKLEYSFGCBZXEGJ-UHFFFAOYSA-N
MW188.20 g/mol
LogP0.80
Rot. Bonds2

About methyl 5-methylsulfinylfuran-2-carboxylate

methyl 5-methylsulfinylfuran-2-carboxylate (PubChem CID 163367642) has the molecular formula C7H8O4S and a molecular weight of 188.20 g/mol. Its IUPAC name is methyl 5-methylsulfinylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-methylsulfinylfuran-2-carboxylate
PubChem CID163367642
Molecular FormulaC7H8O4S
Molecular Weight188.20 g/mol
Exact Mass188.01
IUPAC Namemethyl 5-methylsulfinylfuran-2-carboxylate
SMILESCOC(=O)c1ccc(S(C)=O)o1
InChIInChI=1S/C7H8O4S/c1-10-7(8)5-3-4-6(11-5)12(2)9/h3-4H,1-2H3
InChIKeyKLEYSFGCBZXEGJ-UHFFFAOYSA-N
XLogP0.80
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-ethylsulfinylfuran-2-carboxylate
CID 163367683
5-methylsulfinylfuran-2-carboxylic acid
CID 63946376
dimethyl furan-2,5-dicarboxylate;furan-2,5-dicarboxylic acid
CID 141444077
5-methoxycarbonylfuran-2-carboxylic acid
CID 11435181
(5-methoxycarbonylfuran-2-yl)methanetriolate
CID 59286378
methyl 5-(1-chloroethyl)furan-2-carboxylate
CID 43810601
methyl 5-[(3-methylsulfinylpropylamino)methyl]furan-2-carboxylate
CID 115907598
methyl 5-sulfamoylfuran-2-carboxylate
CID 3146896
[(1S)-1-(5-methoxycarbonylfuran-2-yl)ethyl]-trimethylazanium
CID 919267
sodium 5-methoxycarbonylfuran-2-sulfonate
CID 87385701
methyl 5-(methylaminomethyl)furan-2-carboxylate;hydrochloride
CID 86812264
methyl 5-[(1R)-1-hydroxypropyl]furan-2-carboxylate
CID 82758761

Frequently Asked Questions

What is the IUPAC name of methyl 5-methylsulfinylfuran-2-carboxylate?
The IUPAC name of methyl 5-methylsulfinylfuran-2-carboxylate (CID 163367642) is methyl 5-methylsulfinylfuran-2-carboxylate.
What is the SMILES notation for methyl 5-methylsulfinylfuran-2-carboxylate?
The canonical SMILES for methyl 5-methylsulfinylfuran-2-carboxylate is COC(=O)c1ccc(S(C)=O)o1.
What is the InChIKey of methyl 5-methylsulfinylfuran-2-carboxylate?
The InChIKey is KLEYSFGCBZXEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4S/c1-10-7(8)5-3-4-6(11-5)12(2)9/h3-4H,1-2H3.
What are the key properties of methyl 5-methylsulfinylfuran-2-carboxylate?
methyl 5-methylsulfinylfuran-2-carboxylate has a molecular weight of 188.20 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methylsulfinylfuran-2-carboxylate is sourced from PubChem (CID 163367642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).