methyl 3-(furan-3-yl)-2-methyl-3-sulfanylpropanoate

C9H12O3S — CID 20649170

IUPACmethyl 3-(furan-3-yl)-2-methyl-3-sulfanylpropanoate
SMILESCOC(=O)C(C)C(S)c1ccoc1
InChIInChI=1S/C9H12O3S/c1-6(9(10)11-2)8(13)7-3-4-12-5-7/h3-6,8,13H,1-2H3
InChIKeyDOCJBTWWBPJRGY-UHFFFAOYSA-N
MW200.26 g/mol
LogP2.06
Rot. Bonds3

About methyl 3-(furan-3-yl)-2-methyl-3-sulfanylpropanoate

methyl 3-(furan-3-yl)-2-methyl-3-sulfanylpropanoate (PubChem CID 20649170) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is methyl 3-(furan-3-yl)-2-methyl-3-sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(furan-3-yl)-2-methyl-3-sulfanylpropanoate
PubChem CID20649170
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Namemethyl 3-(furan-3-yl)-2-methyl-3-sulfanylpropanoate
SMILESCOC(=O)C(C)C(S)c1ccoc1
InChIInChI=1S/C9H12O3S/c1-6(9(10)11-2)8(13)7-3-4-12-5-7/h3-6,8,13H,1-2H3
InChIKeyDOCJBTWWBPJRGY-UHFFFAOYSA-N
XLogP2.06
TPSA39.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-amino-2-(furan-3-yl)acetate
CID 130841442
methyl (2R)-2-methyl-3-sulfanyl-3-thiophen-3-ylpropanoate
CID 59948768
2-amino-2-(furan-3-yl)acetic acid
CID 4564162
2-(furan-3-yl)propanamide
CID 140988515
ethyl 2-fluoro-2-(furan-3-yl)acetate
CID 79366156
methyl (3S)-3-amino-3-(furan-3-yl)-2,2-dimethylpropanoate
CID 171250455
methyl 4-amino-3-(furan-3-yl)butanoate
CID 66096201
methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanoate
CID 11780569
methyl 2-fluoro-3-(furan-3-yl)-3-oxopropanoate
CID 102234104
methyl 4-amino-3-(furan-3-yl)hexanoate
CID 66097088
methyl 2-benzyl-5-(furan-3-yl)-5-hydroxy-3-oxopentanoate
CID 10662103
N-methoxyfuran-3-carboxamide
CID 60701103

Frequently Asked Questions

What is the IUPAC name of methyl 3-(furan-3-yl)-2-methyl-3-sulfanylpropanoate?
The IUPAC name of methyl 3-(furan-3-yl)-2-methyl-3-sulfanylpropanoate (CID 20649170) is methyl 3-(furan-3-yl)-2-methyl-3-sulfanylpropanoate.
What is the SMILES notation for methyl 3-(furan-3-yl)-2-methyl-3-sulfanylpropanoate?
The canonical SMILES for methyl 3-(furan-3-yl)-2-methyl-3-sulfanylpropanoate is COC(=O)C(C)C(S)c1ccoc1.
What is the InChIKey of methyl 3-(furan-3-yl)-2-methyl-3-sulfanylpropanoate?
The InChIKey is DOCJBTWWBPJRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c1-6(9(10)11-2)8(13)7-3-4-12-5-7/h3-6,8,13H,1-2H3.
What are the key properties of methyl 3-(furan-3-yl)-2-methyl-3-sulfanylpropanoate?
methyl 3-(furan-3-yl)-2-methyl-3-sulfanylpropanoate has a molecular weight of 200.26 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(furan-3-yl)-2-methyl-3-sulfanylpropanoate is sourced from PubChem (CID 20649170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).