3-(3-aminocyclohexyl)sulfanylpropanoic acid

C9H17NO2S — CID 163221540

IUPAC3-(3-aminocyclohexyl)sulfanylpropanoic acid
SMILESNC1CCCC(SCCC(=O)O)C1
InChIInChI=1S/C9H17NO2S/c10-7-2-1-3-8(6-7)13-5-4-9(11)12/h7-8H,1-6,10H2,(H,11,12)
InChIKeyPJURQPAHHMQXLU-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.46
Rot. Bonds4

About 3-(3-aminocyclohexyl)sulfanylpropanoic acid

3-(3-aminocyclohexyl)sulfanylpropanoic acid (PubChem CID 163221540) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 3-(3-aminocyclohexyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(3-aminocyclohexyl)sulfanylpropanoic acid
PubChem CID163221540
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name3-(3-aminocyclohexyl)sulfanylpropanoic acid
SMILESNC1CCCC(SCCC(=O)O)C1
InChIInChI=1S/C9H17NO2S/c10-7-2-1-3-8(6-7)13-5-4-9(11)12/h7-8H,1-6,10H2,(H,11,12)
InChIKeyPJURQPAHHMQXLU-UHFFFAOYSA-N
XLogP1.46
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-cycloheptylsulfanylpropanoic acid
CID 82926098
3-(3-methylcyclohexyl)sulfanylpropanamide
CID 62721555
carbonic acid;cyclohexane-1,3-diamine
CID 67563163
3-(3-aminocyclohexyl)sulfanyl-2-methylpropan-1-ol
CID 66104136
3-cyclopentylsulfanylpropanehydrazide
CID 60782274
3-methylsulfanylcyclohexan-1-amine
CID 54594178
3-[(3-aminocyclohexanecarbonyl)-methylamino]propanoic acid
CID 63046966
(3S)-3-aminocyclohexane-1-carboxylic acid
CID 67383005
7-[(3-aminocyclohexanecarbonyl)amino]heptanoic acid
CID 63047132
2-[(1R,3R)-3-aminocyclopentyl]acetic acid;hydrochloride
CID 170154863
N'-hydroxy-3-(3-methylcyclohexyl)sulfanylpropanimidamide
CID 76948517
2-[3-(2-aminoethyl)cyclohexyl]acetic acid
CID 68626637

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminocyclohexyl)sulfanylpropanoic acid?
The IUPAC name of 3-(3-aminocyclohexyl)sulfanylpropanoic acid (CID 163221540) is 3-(3-aminocyclohexyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(3-aminocyclohexyl)sulfanylpropanoic acid?
The canonical SMILES for 3-(3-aminocyclohexyl)sulfanylpropanoic acid is NC1CCCC(SCCC(=O)O)C1.
What is the InChIKey of 3-(3-aminocyclohexyl)sulfanylpropanoic acid?
The InChIKey is PJURQPAHHMQXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c10-7-2-1-3-8(6-7)13-5-4-9(11)12/h7-8H,1-6,10H2,(H,11,12).
What are the key properties of 3-(3-aminocyclohexyl)sulfanylpropanoic acid?
3-(3-aminocyclohexyl)sulfanylpropanoic acid has a molecular weight of 203.31 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminocyclohexyl)sulfanylpropanoic acid is sourced from PubChem (CID 163221540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).