3-propan-2-ylsulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid

C13H25NO2S — CID 79634817

IUPAC3-propan-2-ylsulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid
SMILESCCCNC1(C(=O)O)CCCC(SC(C)C)C1
InChIInChI=1S/C13H25NO2S/c1-4-8-14-13(12(15)16)7-5-6-11(9-13)17-10(2)3/h10-11,14H,4-9H2,1-3H3,(H,15,16)
InChIKeyZJWAOXRCRYAZFH-UHFFFAOYSA-N
MW259.41 g/mol
LogP2.89
Rot. Bonds6

About 3-propan-2-ylsulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid

3-propan-2-ylsulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid (PubChem CID 79634817) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is 3-propan-2-ylsulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-propan-2-ylsulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid
PubChem CID79634817
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Name3-propan-2-ylsulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid
SMILESCCCNC1(C(=O)O)CCCC(SC(C)C)C1
InChIInChI=1S/C13H25NO2S/c1-4-8-14-13(12(15)16)7-5-6-11(9-13)17-10(2)3/h10-11,14H,4-9H2,1-3H3,(H,15,16)
InChIKeyZJWAOXRCRYAZFH-UHFFFAOYSA-N
XLogP2.89
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methylcyclohexyl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79633898
3-(2-methyloxolan-3-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid
CID 107755360
3-[cyclopropyl(2-methylpropyl)amino]-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79626183
3-(3-methylcyclohexyl)sulfanyl-1-(propylamino)cyclopentane-1-carboxylic acid
CID 79654570
3-(1-methyltetrazol-5-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79634793
1-(ethylamino)-3-ethylsulfanylcyclohexane-1-carboxylic acid
CID 79638049
3-(furan-2-ylmethylsulfanyl)-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79637807
3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79634311
1-(propylamino)cycloheptane-1-carboxylic acid
CID 43754029
3-[ethyl(propyl)amino]-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79636297
3-(4-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 79635019
3-pentoxy-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79637343

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-ylsulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-propan-2-ylsulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid (CID 79634817) is 3-propan-2-ylsulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-propan-2-ylsulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-propan-2-ylsulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid is CCCNC1(C(=O)O)CCCC(SC(C)C)C1.
What is the InChIKey of 3-propan-2-ylsulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid?
The InChIKey is ZJWAOXRCRYAZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-4-8-14-13(12(15)16)7-5-6-11(9-13)17-10(2)3/h10-11,14H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 3-propan-2-ylsulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid?
3-propan-2-ylsulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid has a molecular weight of 259.41 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylsulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79634817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).