5-[(2-amino-2-methylpropyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid

C11H17NO3S — CID 66229668

IUPAC5-[(2-amino-2-methylpropyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(CSCC(C)(C)N)oc1C(=O)O
InChIInChI=1S/C11H17NO3S/c1-7-4-8(15-9(7)10(13)14)5-16-6-11(2,3)12/h4H,5-6,12H2,1-3H3,(H,13,14)
InChIKeyCPARSKXWERHRKJ-UHFFFAOYSA-N
MW243.33 g/mol
LogP2.26
Rot. Bonds5

About 5-[(2-amino-2-methylpropyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid

5-[(2-amino-2-methylpropyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid (PubChem CID 66229668) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 5-[(2-amino-2-methylpropyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-amino-2-methylpropyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid
PubChem CID66229668
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name5-[(2-amino-2-methylpropyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(CSCC(C)(C)N)oc1C(=O)O
InChIInChI=1S/C11H17NO3S/c1-7-4-8(15-9(7)10(13)14)5-16-6-11(2,3)12/h4H,5-6,12H2,1-3H3,(H,13,14)
InChIKeyCPARSKXWERHRKJ-UHFFFAOYSA-N
XLogP2.26
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2,3-dihydroxypropylsulfanylmethyl)-3-methylfuran-2-carboxylic acid
CID 79682253
5-(benzylsulfanylmethyl)-3-methylfuran-2-carboxylic acid
CID 43620874
3-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid
CID 55112831
5-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid
CID 61285924
3-methyl-5-[(2-methylbut-3-yn-2-ylamino)methyl]furan-2-carboxylic acid
CID 103252064
(2R)-2-amino-3-[(5-methoxycarbonyl-4-methylfuran-2-yl)methylsulfanyl]propanoic acid
CID 61141253
5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103282683
5-[(2-amino-6-chlorophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid
CID 61319261
5-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 79387056
5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid
CID 103230364
3-methyl-5-(naphthalen-2-ylsulfanylmethyl)furan-2-carboxylic acid
CID 43620919
5-[(3-hydroxyphenyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid
CID 113430030

Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-2-methylpropyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[(2-amino-2-methylpropyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid (CID 66229668) is 5-[(2-amino-2-methylpropyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[(2-amino-2-methylpropyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[(2-amino-2-methylpropyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid is Cc1cc(CSCC(C)(C)N)oc1C(=O)O.
What is the InChIKey of 5-[(2-amino-2-methylpropyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid?
The InChIKey is CPARSKXWERHRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-7-4-8(15-9(7)10(13)14)5-16-6-11(2,3)12/h4H,5-6,12H2,1-3H3,(H,13,14).
What are the key properties of 5-[(2-amino-2-methylpropyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid?
5-[(2-amino-2-methylpropyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid has a molecular weight of 243.33 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-amino-2-methylpropyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 66229668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).