N-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-2-methylsulfanyl-4-oxopentanamide

C15H27NO3S — CID 146523495

IUPACN-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-2-methylsulfanyl-4-oxopentanamide
SMILESCSC(CC(C)=O)C(=O)NCC1CCC(C(C)O)CC1
InChIInChI=1S/C15H27NO3S/c1-10(17)8-14(20-3)15(19)16-9-12-4-6-13(7-5-12)11(2)18/h11-14,18H,4-9H2,1-3H3,(H,16,19)
InChIKeyMGDZGOWZUBKKMU-UHFFFAOYSA-N
MW301.45 g/mol
LogP2.00
Rot. Bonds7

About N-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-2-methylsulfanyl-4-oxopentanamide

N-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-2-methylsulfanyl-4-oxopentanamide (PubChem CID 146523495) has the molecular formula C15H27NO3S and a molecular weight of 301.45 g/mol. Its IUPAC name is N-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-2-methylsulfanyl-4-oxopentanamide.

Molecular Properties

Compound NameN-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-2-methylsulfanyl-4-oxopentanamide
PubChem CID146523495
Molecular FormulaC15H27NO3S
Molecular Weight301.45 g/mol
Exact Mass301.17
IUPAC NameN-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-2-methylsulfanyl-4-oxopentanamide
SMILESCSC(CC(C)=O)C(=O)NCC1CCC(C(C)O)CC1
InChIInChI=1S/C15H27NO3S/c1-10(17)8-14(20-3)15(19)16-9-12-4-6-13(7-5-12)11(2)18/h11-14,18H,4-9H2,1-3H3,(H,16,19)
InChIKeyMGDZGOWZUBKKMU-UHFFFAOYSA-N
XLogP2.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(hydroxymethyl)-5-methyl-N-(3-methylsulfanylpropyl)cyclohexane-1-carboxamide
CID 143585503
1-[[4-(1-Hydroxyethyl)cyclohexyl]methyl]-3-methylsulfanylpyrrolidine-2,5-dione
CID 166804920
N-[(2-hydroxycyclohexyl)methyl]-3-methylsulfanylpropanamide
CID 64929499
N-[(2-hydroxy-1-methylcyclohexyl)methyl]-2-methyl-3-methylsulfanylpropanamide
CID 71979702
N-[(2-hydroxycyclohexyl)methyl]-2-methylthiolane-2-carboxamide
CID 81003055
(2R)-N-[[(1S,2S)-2-hydroxy-1-methylcyclohexyl]methyl]-2-methyl-3-methylsulfanylpropanamide
CID 97590839
(2R)-N-[[(1R,2S)-2-hydroxy-1-methylcyclohexyl]methyl]-2-methyl-3-methylsulfanylpropanamide
CID 97590841
N-[(3-hydroxycyclohexyl)methyl]-2-methylthiolane-2-carboxamide
CID 103773600
4-tert-butylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]butanamide
CID 109379721
N-(1-cyclohexyl-3-hydroxypropyl)-2-methylsulfanylbutanamide
CID 109617481
N-(1-cyclohexyl-3-hydroxypropyl)-3-methylsulfanylbutanamide
CID 109617507
2-ethylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]-3-methylbutanamide
CID 111459666

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-2-methylsulfanyl-4-oxopentanamide?
The IUPAC name of N-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-2-methylsulfanyl-4-oxopentanamide (CID 146523495) is N-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-2-methylsulfanyl-4-oxopentanamide.
What is the SMILES notation for N-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-2-methylsulfanyl-4-oxopentanamide?
The canonical SMILES for N-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-2-methylsulfanyl-4-oxopentanamide is CSC(CC(C)=O)C(=O)NCC1CCC(C(C)O)CC1.
What is the InChIKey of N-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-2-methylsulfanyl-4-oxopentanamide?
The InChIKey is MGDZGOWZUBKKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3S/c1-10(17)8-14(20-3)15(19)16-9-12-4-6-13(7-5-12)11(2)18/h11-14,18H,4-9H2,1-3H3,(H,16,19).
What are the key properties of N-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-2-methylsulfanyl-4-oxopentanamide?
N-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-2-methylsulfanyl-4-oxopentanamide has a molecular weight of 301.45 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1-hydroxyethyl)cyclohexyl]methyl]-2-methylsulfanyl-4-oxopentanamide is sourced from PubChem (CID 146523495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).