methyl 3-[(3-amino-2-methylpropyl)sulfanylmethyl]furan-2-carboxylate

C11H17NO3S — CID 66224974

IUPACmethyl 3-[(3-amino-2-methylpropyl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CSCC(C)CN
InChIInChI=1S/C11H17NO3S/c1-8(5-12)6-16-7-9-3-4-15-10(9)11(13)14-2/h3-4,8H,5-7,12H2,1-2H3
InChIKeyRFYWPMRNXWWOLS-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.89
Rot. Bonds6

About methyl 3-[(3-amino-2-methylpropyl)sulfanylmethyl]furan-2-carboxylate

methyl 3-[(3-amino-2-methylpropyl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 66224974) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is methyl 3-[(3-amino-2-methylpropyl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3-amino-2-methylpropyl)sulfanylmethyl]furan-2-carboxylate
PubChem CID66224974
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Namemethyl 3-[(3-amino-2-methylpropyl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CSCC(C)CN
InChIInChI=1S/C11H17NO3S/c1-8(5-12)6-16-7-9-3-4-15-10(9)11(13)14-2/h3-4,8H,5-7,12H2,1-2H3
InChIKeyRFYWPMRNXWWOLS-UHFFFAOYSA-N
XLogP1.89
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-amino-2-methylpropyl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[(3-amino-2-methylpropyl)sulfanylmethyl]furan-2-carboxylate (CID 66224974) is methyl 3-[(3-amino-2-methylpropyl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[(3-amino-2-methylpropyl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[(3-amino-2-methylpropyl)sulfanylmethyl]furan-2-carboxylate is COC(=O)c1occc1CSCC(C)CN.
What is the InChIKey of methyl 3-[(3-amino-2-methylpropyl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is RFYWPMRNXWWOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-8(5-12)6-16-7-9-3-4-15-10(9)11(13)14-2/h3-4,8H,5-7,12H2,1-2H3.
What are the key properties of methyl 3-[(3-amino-2-methylpropyl)sulfanylmethyl]furan-2-carboxylate?
methyl 3-[(3-amino-2-methylpropyl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 243.33 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-amino-2-methylpropyl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 66224974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).