1-[(thiolane-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid

C13H21NO3S — CID 113309618

IUPAC1-[(thiolane-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCCC1)C1CCCS1
InChIInChI=1S/C13H21NO3S/c15-11(10-5-4-8-18-10)14-9-13(12(16)17)6-2-1-3-7-13/h10H,1-9H2,(H,14,15)(H,16,17)
InChIKeyWKAIEBLDXPNCLW-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.03
Rot. Bonds4

About 1-[(thiolane-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid

1-[(thiolane-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 113309618) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 1-[(thiolane-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(thiolane-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID113309618
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name1-[(thiolane-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCCC1)C1CCCS1
InChIInChI=1S/C13H21NO3S/c15-11(10-5-4-8-18-10)14-9-13(12(16)17)6-2-1-3-7-13/h10H,1-9H2,(H,14,15)(H,16,17)
InChIKeyWKAIEBLDXPNCLW-UHFFFAOYSA-N
XLogP2.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(thiolane-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[[2-(2,2,2-Trifluoroethylsulfanyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120543967
1-[[[2-(Trifluoromethylsulfanyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544972
2-[1-[[(2-Methylsulfanylacetyl)amino]methyl]cyclohexyl]acetic acid
CID 61660274
2-[1-[[3-[2-(Methylamino)-2-oxoethyl]sulfanylpropylamino]methyl]cyclohexyl]acetic acid
CID 71071933
2-[1-[[2-(2-Amino-2-oxoethyl)sulfanylethylamino]methyl]cyclohexyl]acetic acid
CID 90392289
2-[1-[[(2-Sulfanylacetyl)amino]methyl]cyclohexyl]acetic acid
CID 90392290
5-(3-Acetamido-4-methylthiolan-2-yl)pentanoic acid
CID 90446603
5-[(2R,3R,4S)-4-acetamido-3-butylthiolan-2-yl]pentanoic acid
CID 118288095
2-[1-[[5-(Dithiolan-3-yl)pentanoylamino]methyl]cyclohexyl]acetic acid
CID 123449440
5-[(2S,3S,4R)-3-acetamido-4-methylthiolan-2-yl]pentanoic acid
CID 124161828
2-[1-[[2-[2-(Dimethylamino)-2-oxoethyl]sulfanylethylamino]methyl]cyclohexyl]acetic acid
CID 129142837
2-(3-cyclohexylpropanoylamino)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]thiophene-3-carboxylic acid
CID 145839744

Frequently Asked Questions

What is the IUPAC name of 1-[(thiolane-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(thiolane-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid (CID 113309618) is 1-[(thiolane-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(thiolane-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(thiolane-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid is O=C(NCC1(C(=O)O)CCCCC1)C1CCCS1.
What is the InChIKey of 1-[(thiolane-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is WKAIEBLDXPNCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c15-11(10-5-4-8-18-10)14-9-13(12(16)17)6-2-1-3-7-13/h10H,1-9H2,(H,14,15)(H,16,17).
What are the key properties of 1-[(thiolane-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid?
1-[(thiolane-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 271.38 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(thiolane-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 113309618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).