1-amino-3-(2-methylfuran-3-yl)sulfanylcyclohexane-1-carboxylic acid

C12H17NO3S — CID 107782067

IUPAC1-amino-3-(2-methylfuran-3-yl)sulfanylcyclohexane-1-carboxylic acid
SMILESCc1occc1SC1CCCC(N)(C(=O)O)C1
InChIInChI=1S/C12H17NO3S/c1-8-10(4-6-16-8)17-9-3-2-5-12(13,7-9)11(14)15/h4,6,9H,2-3,5,7,13H2,1H3,(H,14,15)
InChIKeySLHSMBVHXNCBAJ-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.40
Rot. Bonds3

About 1-amino-3-(2-methylfuran-3-yl)sulfanylcyclohexane-1-carboxylic acid

1-amino-3-(2-methylfuran-3-yl)sulfanylcyclohexane-1-carboxylic acid (PubChem CID 107782067) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 1-amino-3-(2-methylfuran-3-yl)sulfanylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-3-(2-methylfuran-3-yl)sulfanylcyclohexane-1-carboxylic acid
PubChem CID107782067
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name1-amino-3-(2-methylfuran-3-yl)sulfanylcyclohexane-1-carboxylic acid
SMILESCc1occc1SC1CCCC(N)(C(=O)O)C1
InChIInChI=1S/C12H17NO3S/c1-8-10(4-6-16-8)17-9-3-2-5-12(13,7-9)11(14)15/h4,6,9H,2-3,5,7,13H2,1H3,(H,14,15)
InChIKeySLHSMBVHXNCBAJ-UHFFFAOYSA-N
XLogP2.40
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(2-methylfuran-3-yl)sulfanylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-amino-3-(2-methylfuran-3-yl)sulfanylcyclohexane-1-carboxylic acid (CID 107782067) is 1-amino-3-(2-methylfuran-3-yl)sulfanylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-amino-3-(2-methylfuran-3-yl)sulfanylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-amino-3-(2-methylfuran-3-yl)sulfanylcyclohexane-1-carboxylic acid is Cc1occc1SC1CCCC(N)(C(=O)O)C1.
What is the InChIKey of 1-amino-3-(2-methylfuran-3-yl)sulfanylcyclohexane-1-carboxylic acid?
The InChIKey is SLHSMBVHXNCBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-8-10(4-6-16-8)17-9-3-2-5-12(13,7-9)11(14)15/h4,6,9H,2-3,5,7,13H2,1H3,(H,14,15).
What are the key properties of 1-amino-3-(2-methylfuran-3-yl)sulfanylcyclohexane-1-carboxylic acid?
1-amino-3-(2-methylfuran-3-yl)sulfanylcyclohexane-1-carboxylic acid has a molecular weight of 255.34 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2-methylfuran-3-yl)sulfanylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 107782067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).