methyl 5-cyclopropylsulfanylfuran-2-carboxylate

C9H10O3S — CID 163367666

IUPACmethyl 5-cyclopropylsulfanylfuran-2-carboxylate
SMILESCOC(=O)c1ccc(SC2CC2)o1
InChIInChI=1S/C9H10O3S/c1-11-9(10)7-4-5-8(12-7)13-6-2-3-6/h4-6H,2-3H2,1H3
InChIKeyRTXSTXBYXHMJKP-UHFFFAOYSA-N
MW198.24 g/mol
LogP2.32
Rot. Bonds3

About methyl 5-cyclopropylsulfanylfuran-2-carboxylate

methyl 5-cyclopropylsulfanylfuran-2-carboxylate (PubChem CID 163367666) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is methyl 5-cyclopropylsulfanylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyclopropylsulfanylfuran-2-carboxylate
PubChem CID163367666
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Namemethyl 5-cyclopropylsulfanylfuran-2-carboxylate
SMILESCOC(=O)c1ccc(SC2CC2)o1
InChIInChI=1S/C9H10O3S/c1-11-9(10)7-4-5-8(12-7)13-6-2-3-6/h4-6H,2-3H2,1H3
InChIKeyRTXSTXBYXHMJKP-UHFFFAOYSA-N
XLogP2.32
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[(cyclobutylmethylamino)methyl]furan-2-carboxylate
CID 43775265
dimethyl furan-2,5-dicarboxylate;furan-2,5-dicarboxylic acid
CID 141444077
5-methoxycarbonylfuran-2-carboxylic acid
CID 11435181
methyl 5-(methylaminomethyl)furan-2-carboxylate;hydrochloride
CID 86812264
methyl 5-[(dicyclopropylmethylamino)methyl]furan-2-carboxylate
CID 43234866
methyl 5-[[4-[(5-methoxycarbonylfuran-2-yl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate
CID 652979
methyl 5-(3-methylidenepiperidin-1-yl)sulfanylfuran-2-carboxylate
CID 143526784
methyl 5-[(2-cyclopropylpropylamino)methyl]furan-2-carboxylate
CID 115905012
methyl 5-[[(1R)-2-oxocyclopentyl]methyl]furan-2-carboxylate
CID 805526
methyl 5-[[(2-methylcyclopropyl)amino]methyl]furan-2-carboxylate
CID 62396348
methyl 2-cyclopropylsulfanylpyridine-4-carboxylate
CID 163367692
(5-methoxycarbonylfuran-2-yl)methanetriolate
CID 59286378

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropylsulfanylfuran-2-carboxylate?
The IUPAC name of methyl 5-cyclopropylsulfanylfuran-2-carboxylate (CID 163367666) is methyl 5-cyclopropylsulfanylfuran-2-carboxylate.
What is the SMILES notation for methyl 5-cyclopropylsulfanylfuran-2-carboxylate?
The canonical SMILES for methyl 5-cyclopropylsulfanylfuran-2-carboxylate is COC(=O)c1ccc(SC2CC2)o1.
What is the InChIKey of methyl 5-cyclopropylsulfanylfuran-2-carboxylate?
The InChIKey is RTXSTXBYXHMJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c1-11-9(10)7-4-5-8(12-7)13-6-2-3-6/h4-6H,2-3H2,1H3.
What are the key properties of methyl 5-cyclopropylsulfanylfuran-2-carboxylate?
methyl 5-cyclopropylsulfanylfuran-2-carboxylate has a molecular weight of 198.24 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclopropylsulfanylfuran-2-carboxylate is sourced from PubChem (CID 163367666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).