4-[ethyl(thiolan-3-yl)amino]cyclohexane-1-carboxylic acid

C13H23NO2S — CID 121203716

IUPAC4-[ethyl(thiolan-3-yl)amino]cyclohexane-1-carboxylic acid
SMILESCCN(C1CCC(C(=O)O)CC1)C1CCSC1
InChIInChI=1S/C13H23NO2S/c1-2-14(12-7-8-17-9-12)11-5-3-10(4-6-11)13(15)16/h10-12H,2-9H2,1H3,(H,15,16)
InChIKeyOBWGJVYMXNJRFD-UHFFFAOYSA-N
MW257.40 g/mol
LogP2.46
Rot. Bonds4

About 4-[ethyl(thiolan-3-yl)amino]cyclohexane-1-carboxylic acid

4-[ethyl(thiolan-3-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 121203716) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is 4-[ethyl(thiolan-3-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[ethyl(thiolan-3-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID121203716
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC Name4-[ethyl(thiolan-3-yl)amino]cyclohexane-1-carboxylic acid
SMILESCCN(C1CCC(C(=O)O)CC1)C1CCSC1
InChIInChI=1S/C13H23NO2S/c1-2-14(12-7-8-17-9-12)11-5-3-10(4-6-11)13(15)16/h10-12H,2-9H2,1H3,(H,15,16)
InChIKeyOBWGJVYMXNJRFD-UHFFFAOYSA-N
XLogP2.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[ethyl(thiolan-3-yl)amino]propanoic acid
CID 121203692
N-methyl-N-(thiolan-3-yl)propanamide
CID 64591456
4-[ethyl(thian-4-yl)amino]oxolane-3-carboxylic acid
CID 66245719
4-[propyl(thiolan-3-yl)amino]oxolane-3-carboxylic acid
CID 66253306
3-[2-methoxyethyl(thiolan-3-yl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103550350
2-[ethyl-[methyl(thiolan-3-yl)carbamoyl]amino]acetic acid
CID 61198741
4-[methyl(propanoyl)amino]cyclohexane-1-carboxylic acid
CID 115270020
2-chloro-N-cyclopropyl-N-(thiolan-3-yl)acetamide
CID 121203737
4-[cyclopropyl(methyl)amino]cyclohexane-1-carboxylic acid
CID 83831391
2-[cyclopropyl-[methyl(thiolan-3-yl)carbamoyl]amino]acetic acid
CID 54978899
(2R)-2-amino-N-ethyl-N-[(3S)-thiolan-3-yl]propanamide
CID 129496555
4-[methyl(propyl)amino]cyclohexane-1-carboxylic acid
CID 115149052

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(thiolan-3-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[ethyl(thiolan-3-yl)amino]cyclohexane-1-carboxylic acid (CID 121203716) is 4-[ethyl(thiolan-3-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[ethyl(thiolan-3-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[ethyl(thiolan-3-yl)amino]cyclohexane-1-carboxylic acid is CCN(C1CCC(C(=O)O)CC1)C1CCSC1.
What is the InChIKey of 4-[ethyl(thiolan-3-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is OBWGJVYMXNJRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2S/c1-2-14(12-7-8-17-9-12)11-5-3-10(4-6-11)13(15)16/h10-12H,2-9H2,1H3,(H,15,16).
What are the key properties of 4-[ethyl(thiolan-3-yl)amino]cyclohexane-1-carboxylic acid?
4-[ethyl(thiolan-3-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 257.40 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(thiolan-3-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 121203716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).