N-[3-(hydroxymethyl)pentan-3-yl]-2-[(4-methylphenyl)methylsulfanyl]acetamide

C16H25NO2S — CID 62518861

IUPACN-[3-(hydroxymethyl)pentan-3-yl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
SMILESCCC(CC)(CO)NC(=O)CSCc1ccc(C)cc1
InChIInChI=1S/C16H25NO2S/c1-4-16(5-2,12-18)17-15(19)11-20-10-14-8-6-13(3)7-9-14/h6-9,18H,4-5,10-12H2,1-3H3,(H,17,19)
InChIKeyHXKGXNUKIAQWEL-UHFFFAOYSA-N
MW295.45 g/mol
LogP2.90
Rot. Bonds8

About N-[3-(hydroxymethyl)pentan-3-yl]-2-[(4-methylphenyl)methylsulfanyl]acetamide

N-[3-(hydroxymethyl)pentan-3-yl]-2-[(4-methylphenyl)methylsulfanyl]acetamide (PubChem CID 62518861) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is N-[3-(hydroxymethyl)pentan-3-yl]-2-[(4-methylphenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-(hydroxymethyl)pentan-3-yl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
PubChem CID62518861
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC NameN-[3-(hydroxymethyl)pentan-3-yl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
SMILESCCC(CC)(CO)NC(=O)CSCc1ccc(C)cc1
InChIInChI=1S/C16H25NO2S/c1-4-16(5-2,12-18)17-15(19)11-20-10-14-8-6-13(3)7-9-14/h6-9,18H,4-5,10-12H2,1-3H3,(H,17,19)
InChIKeyHXKGXNUKIAQWEL-UHFFFAOYSA-N
XLogP2.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-ethyl-2-(hydroxymethyl)butyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 103843449
N-[3-(aminomethyl)pentan-3-yl]-2-[(4-chlorophenyl)methylsulfanyl]acetamide;hydrochloride
CID 119570488
2-(4-chlorophenyl)-N-[3-(hydroxymethyl)pentan-3-yl]acetamide
CID 62520281
N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 40613910
2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 110006919
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetamide
CID 104630238
2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 43387373
4-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 2239528
2-[(4-methylphenyl)methylsulfanyl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 94016651
N-[1-(hydroxymethyl)cyclohexyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 62520044
2-[2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 107864751
[2-(methylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773184

Frequently Asked Questions

What is the IUPAC name of N-[3-(hydroxymethyl)pentan-3-yl]-2-[(4-methylphenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[3-(hydroxymethyl)pentan-3-yl]-2-[(4-methylphenyl)methylsulfanyl]acetamide (CID 62518861) is N-[3-(hydroxymethyl)pentan-3-yl]-2-[(4-methylphenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[3-(hydroxymethyl)pentan-3-yl]-2-[(4-methylphenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[3-(hydroxymethyl)pentan-3-yl]-2-[(4-methylphenyl)methylsulfanyl]acetamide is CCC(CC)(CO)NC(=O)CSCc1ccc(C)cc1.
What is the InChIKey of N-[3-(hydroxymethyl)pentan-3-yl]-2-[(4-methylphenyl)methylsulfanyl]acetamide?
The InChIKey is HXKGXNUKIAQWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-4-16(5-2,12-18)17-15(19)11-20-10-14-8-6-13(3)7-9-14/h6-9,18H,4-5,10-12H2,1-3H3,(H,17,19).
What are the key properties of N-[3-(hydroxymethyl)pentan-3-yl]-2-[(4-methylphenyl)methylsulfanyl]acetamide?
N-[3-(hydroxymethyl)pentan-3-yl]-2-[(4-methylphenyl)methylsulfanyl]acetamide has a molecular weight of 295.45 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(hydroxymethyl)pentan-3-yl]-2-[(4-methylphenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 62518861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).