N-[(1-hydroxy-4-methylcyclohexyl)methyl]thiolane-3-carboxamide

C13H23NO2S — CID 65119396

IUPACN-[(1-hydroxy-4-methylcyclohexyl)methyl]thiolane-3-carboxamide
SMILESCC1CCC(O)(CNC(=O)C2CCSC2)CC1
InChIInChI=1S/C13H23NO2S/c1-10-2-5-13(16,6-3-10)9-14-12(15)11-4-7-17-8-11/h10-11,16H,2-9H2,1H3,(H,14,15)
InChIKeyZBVCZHJSXVMDSV-UHFFFAOYSA-N
MW257.40 g/mol
LogP1.80
Rot. Bonds3

About N-[(1-hydroxy-4-methylcyclohexyl)methyl]thiolane-3-carboxamide

N-[(1-hydroxy-4-methylcyclohexyl)methyl]thiolane-3-carboxamide (PubChem CID 65119396) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is N-[(1-hydroxy-4-methylcyclohexyl)methyl]thiolane-3-carboxamide.

Molecular Properties

Compound NameN-[(1-hydroxy-4-methylcyclohexyl)methyl]thiolane-3-carboxamide
PubChem CID65119396
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC NameN-[(1-hydroxy-4-methylcyclohexyl)methyl]thiolane-3-carboxamide
SMILESCC1CCC(O)(CNC(=O)C2CCSC2)CC1
InChIInChI=1S/C13H23NO2S/c1-10-2-5-13(16,6-3-10)9-14-12(15)11-4-7-17-8-11/h10-11,16H,2-9H2,1H3,(H,14,15)
InChIKeyZBVCZHJSXVMDSV-UHFFFAOYSA-N
XLogP1.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxy-4-methylcyclohexyl)methyl]thiolane-3-carboxamide?
The IUPAC name of N-[(1-hydroxy-4-methylcyclohexyl)methyl]thiolane-3-carboxamide (CID 65119396) is N-[(1-hydroxy-4-methylcyclohexyl)methyl]thiolane-3-carboxamide.
What is the SMILES notation for N-[(1-hydroxy-4-methylcyclohexyl)methyl]thiolane-3-carboxamide?
The canonical SMILES for N-[(1-hydroxy-4-methylcyclohexyl)methyl]thiolane-3-carboxamide is CC1CCC(O)(CNC(=O)C2CCSC2)CC1.
What is the InChIKey of N-[(1-hydroxy-4-methylcyclohexyl)methyl]thiolane-3-carboxamide?
The InChIKey is ZBVCZHJSXVMDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2S/c1-10-2-5-13(16,6-3-10)9-14-12(15)11-4-7-17-8-11/h10-11,16H,2-9H2,1H3,(H,14,15).
What are the key properties of N-[(1-hydroxy-4-methylcyclohexyl)methyl]thiolane-3-carboxamide?
N-[(1-hydroxy-4-methylcyclohexyl)methyl]thiolane-3-carboxamide has a molecular weight of 257.40 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxy-4-methylcyclohexyl)methyl]thiolane-3-carboxamide is sourced from PubChem (CID 65119396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).