(2R)-2-(hydroxymethyl)-5-methyl-N-(3-methylsulfanylpropyl)cyclohexane-1-carboxamide

C13H25NO2S — CID 143585503

IUPAC(2R)-2-(hydroxymethyl)-5-methyl-N-(3-methylsulfanylpropyl)cyclohexane-1-carboxamide
SMILESCSCCCNC(=O)C1CC(C)CC[C@H]1CO
InChIInChI=1S/C13H25NO2S/c1-10-4-5-11(9-15)12(8-10)13(16)14-6-3-7-17-2/h10-12,15H,3-9H2,1-2H3,(H,14,16)/t10?,11-,12?/m0/s1
InChIKeyNDTMQZQWGRGMLL-CXQJBGSLSA-N
MW259.41 g/mol
LogP1.90
Rot. Bonds6

About (2R)-2-(hydroxymethyl)-5-methyl-N-(3-methylsulfanylpropyl)cyclohexane-1-carboxamide

(2R)-2-(hydroxymethyl)-5-methyl-N-(3-methylsulfanylpropyl)cyclohexane-1-carboxamide (PubChem CID 143585503) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is (2R)-2-(hydroxymethyl)-5-methyl-N-(3-methylsulfanylpropyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-(hydroxymethyl)-5-methyl-N-(3-methylsulfanylpropyl)cyclohexane-1-carboxamide
PubChem CID143585503
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Name(2R)-2-(hydroxymethyl)-5-methyl-N-(3-methylsulfanylpropyl)cyclohexane-1-carboxamide
SMILESCSCCCNC(=O)C1CC(C)CC[C@H]1CO
InChIInChI=1S/C13H25NO2S/c1-10-4-5-11(9-15)12(8-10)13(16)14-6-3-7-17-2/h10-12,15H,3-9H2,1-2H3,(H,14,16)/t10?,11-,12?/m0/s1
InChIKeyNDTMQZQWGRGMLL-CXQJBGSLSA-N
XLogP1.90
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 ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-Methyl-2-(1-sulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 139938297
4-Methyl-2-(1-sulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 139938298
(2R)-2-(hydroxymethyl)-5-methyl-N-(2-methylsulfanylethyl)cyclohexane-1-carboxamide
CID 143585502
N-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-2-methylsulfanyl-4-oxopentanamide
CID 146523495
N-ethyl-3-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 10198466
2-(3-Methylsulfanylpropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63980807
2-[(2-Methyl-3-methylsulfanylpropyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63983819
2-[(3-Methylsulfanylpropanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 65888897
N-[[2-(hydroxymethyl)cyclohexyl]methyl]thiolane-2-carboxamide
CID 65903941
N-[[2-(hydroxymethyl)cyclohexyl]methyl]thiolane-3-carboxamide
CID 65903942
N-[[2-(hydroxymethyl)cyclohexyl]methyl]-2-propan-2-ylsulfanylacetamide
CID 65904915
N-[[2-(hydroxymethyl)cyclohexyl]methyl]-2-methylsulfanylacetamide
CID 65905045

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(hydroxymethyl)-5-methyl-N-(3-methylsulfanylpropyl)cyclohexane-1-carboxamide?
The IUPAC name of (2R)-2-(hydroxymethyl)-5-methyl-N-(3-methylsulfanylpropyl)cyclohexane-1-carboxamide (CID 143585503) is (2R)-2-(hydroxymethyl)-5-methyl-N-(3-methylsulfanylpropyl)cyclohexane-1-carboxamide.
What is the SMILES notation for (2R)-2-(hydroxymethyl)-5-methyl-N-(3-methylsulfanylpropyl)cyclohexane-1-carboxamide?
The canonical SMILES for (2R)-2-(hydroxymethyl)-5-methyl-N-(3-methylsulfanylpropyl)cyclohexane-1-carboxamide is CSCCCNC(=O)C1CC(C)CC[C@H]1CO.
What is the InChIKey of (2R)-2-(hydroxymethyl)-5-methyl-N-(3-methylsulfanylpropyl)cyclohexane-1-carboxamide?
The InChIKey is NDTMQZQWGRGMLL-CXQJBGSLSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-10-4-5-11(9-15)12(8-10)13(16)14-6-3-7-17-2/h10-12,15H,3-9H2,1-2H3,(H,14,16)/t10?,11-,12?/m0/s1.
What are the key properties of (2R)-2-(hydroxymethyl)-5-methyl-N-(3-methylsulfanylpropyl)cyclohexane-1-carboxamide?
(2R)-2-(hydroxymethyl)-5-methyl-N-(3-methylsulfanylpropyl)cyclohexane-1-carboxamide has a molecular weight of 259.41 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(hydroxymethyl)-5-methyl-N-(3-methylsulfanylpropyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 143585503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).