4-[(thiolan-3-ylamino)methyl]cyclohexane-1-carboxylic acid

C12H21NO2S — CID 79532658

IUPAC4-[(thiolan-3-ylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNC2CCSC2)CC1
InChIInChI=1S/C12H21NO2S/c14-12(15)10-3-1-9(2-4-10)7-13-11-5-6-16-8-11/h9-11,13H,1-8H2,(H,14,15)
InChIKeyNRLBFUKVSHWOSG-UHFFFAOYSA-N
MW243.37 g/mol
LogP1.97
Rot. Bonds4

About 4-[(thiolan-3-ylamino)methyl]cyclohexane-1-carboxylic acid

4-[(thiolan-3-ylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 79532658) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is 4-[(thiolan-3-ylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(thiolan-3-ylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID79532658
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Name4-[(thiolan-3-ylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNC2CCSC2)CC1
InChIInChI=1S/C12H21NO2S/c14-12(15)10-3-1-9(2-4-10)7-13-11-5-6-16-8-11/h9-11,13H,1-8H2,(H,14,15)
InChIKeyNRLBFUKVSHWOSG-UHFFFAOYSA-N
XLogP1.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-methylcyclohexyl)methyl]thiolan-3-amine
CID 63242851
4-[[(4-methylcyclohexyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79532071
4-(thiolan-3-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 103064077
N-(oxan-4-ylmethyl)thiolan-3-amine
CID 63725208
4-[[(3-propan-2-ylcyclobutyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 103565225
3-(thiolan-3-ylamino)propanoic acid
CID 43139948
N-[2-[[(3R)-thiolan-3-yl]amino]ethyl]cyclopropanecarboxamide
CID 97358881
3-(thiolan-3-ylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 103064106
4-[(4-phenylcyclohexyl)methylamino]cyclohexane-1-carboxylic acid
CID 122031272
4-[[(4-propylcycloheptyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79530082
N-(pyrrolidin-3-ylmethyl)thiolan-3-amine
CID 105442353
tert-butyl 3-[(thiolan-3-ylamino)methyl]pyrrolidine-1-carboxylate
CID 75504138

Frequently Asked Questions

What is the IUPAC name of 4-[(thiolan-3-ylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(thiolan-3-ylamino)methyl]cyclohexane-1-carboxylic acid (CID 79532658) is 4-[(thiolan-3-ylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(thiolan-3-ylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(thiolan-3-ylamino)methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CNC2CCSC2)CC1.
What is the InChIKey of 4-[(thiolan-3-ylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is NRLBFUKVSHWOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c14-12(15)10-3-1-9(2-4-10)7-13-11-5-6-16-8-11/h9-11,13H,1-8H2,(H,14,15).
What are the key properties of 4-[(thiolan-3-ylamino)methyl]cyclohexane-1-carboxylic acid?
4-[(thiolan-3-ylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 243.37 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(thiolan-3-ylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79532658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).