3-(furan-2-ylmethylsulfanyl)-1-(propylamino)cyclohexane-1-carboxylic acid

C15H23NO3S — CID 79637807

IUPAC3-(furan-2-ylmethylsulfanyl)-1-(propylamino)cyclohexane-1-carboxylic acid
SMILESCCCNC1(C(=O)O)CCCC(SCc2ccco2)C1
InChIInChI=1S/C15H23NO3S/c1-2-8-16-15(14(17)18)7-3-6-13(10-15)20-11-12-5-4-9-19-12/h4-5,9,13,16H,2-3,6-8,10-11H2,1H3,(H,17,18)
InChIKeyQWLLRNBPSYWUSA-UHFFFAOYSA-N
MW297.42 g/mol
LogP3.28
Rot. Bonds7

About 3-(furan-2-ylmethylsulfanyl)-1-(propylamino)cyclohexane-1-carboxylic acid

3-(furan-2-ylmethylsulfanyl)-1-(propylamino)cyclohexane-1-carboxylic acid (PubChem CID 79637807) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 3-(furan-2-ylmethylsulfanyl)-1-(propylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(furan-2-ylmethylsulfanyl)-1-(propylamino)cyclohexane-1-carboxylic acid
PubChem CID79637807
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name3-(furan-2-ylmethylsulfanyl)-1-(propylamino)cyclohexane-1-carboxylic acid
SMILESCCCNC1(C(=O)O)CCCC(SCc2ccco2)C1
InChIInChI=1S/C15H23NO3S/c1-2-8-16-15(14(17)18)7-3-6-13(10-15)20-11-12-5-4-9-19-12/h4-5,9,13,16H,2-3,6-8,10-11H2,1H3,(H,17,18)
InChIKeyQWLLRNBPSYWUSA-UHFFFAOYSA-N
XLogP3.28
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(ethylamino)-3-(furan-2-ylmethylsulfanyl)cyclopentane-1-carboxamide
CID 79653744
1-amino-3-(furan-2-ylmethylsulfanyl)cyclohexane-1-carboxamide
CID 79637513
ethyl 3-(furan-2-ylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79644719
1-(ethylamino)-3-ethylsulfanylcyclohexane-1-carboxylic acid
CID 79638049
3-(3-methylcyclohexyl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79633898
3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79634311
1-(furan-2-ylmethylamino)cycloheptane-1-carboxylic acid
CID 114990379
1-(furan-2-ylmethylamino)-4-methylcyclohexane-1-carboxylic acid
CID 114990378
3-(3-methylcyclohexyl)sulfanyl-1-(propylamino)cyclopentane-1-carboxylic acid
CID 79654570
1-(ethylamino)-3-[2-(ethylamino)-2-oxoethyl]sulfanylcyclohexane-1-carboxylic acid
CID 114234386
2-(furan-2-ylmethylsulfanyl)-N-propylcyclohexan-1-amine
CID 64610724
3-(2-bromophenyl)sulfanyl-1-(propylamino)cyclohexane-1-carboxamide
CID 79635712

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethylsulfanyl)-1-(propylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(furan-2-ylmethylsulfanyl)-1-(propylamino)cyclohexane-1-carboxylic acid (CID 79637807) is 3-(furan-2-ylmethylsulfanyl)-1-(propylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(furan-2-ylmethylsulfanyl)-1-(propylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(furan-2-ylmethylsulfanyl)-1-(propylamino)cyclohexane-1-carboxylic acid is CCCNC1(C(=O)O)CCCC(SCc2ccco2)C1.
What is the InChIKey of 3-(furan-2-ylmethylsulfanyl)-1-(propylamino)cyclohexane-1-carboxylic acid?
The InChIKey is QWLLRNBPSYWUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-2-8-16-15(14(17)18)7-3-6-13(10-15)20-11-12-5-4-9-19-12/h4-5,9,13,16H,2-3,6-8,10-11H2,1H3,(H,17,18).
What are the key properties of 3-(furan-2-ylmethylsulfanyl)-1-(propylamino)cyclohexane-1-carboxylic acid?
3-(furan-2-ylmethylsulfanyl)-1-(propylamino)cyclohexane-1-carboxylic acid has a molecular weight of 297.42 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethylsulfanyl)-1-(propylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79637807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).