N-(2-hydroxy-2-naphthalen-2-ylethyl)-4-methylsulfanylbutanamide

C17H21NO2S — CID 111434804

IUPACN-(2-hydroxy-2-naphthalen-2-ylethyl)-4-methylsulfanylbutanamide
SMILESCSCCCC(=O)NCC(O)c1ccc2ccccc2c1
InChIInChI=1S/C17H21NO2S/c1-21-10-4-7-17(20)18-12-16(19)15-9-8-13-5-2-3-6-14(13)11-15/h2-3,5-6,8-9,11,16,19H,4,7,10,12H2,1H3,(H,18,20)
InChIKeyZKZREJZWOHBYSJ-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.13
Rot. Bonds7

About N-(2-hydroxy-2-naphthalen-2-ylethyl)-4-methylsulfanylbutanamide

N-(2-hydroxy-2-naphthalen-2-ylethyl)-4-methylsulfanylbutanamide (PubChem CID 111434804) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is N-(2-hydroxy-2-naphthalen-2-ylethyl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-naphthalen-2-ylethyl)-4-methylsulfanylbutanamide
PubChem CID111434804
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC NameN-(2-hydroxy-2-naphthalen-2-ylethyl)-4-methylsulfanylbutanamide
SMILESCSCCCC(=O)NCC(O)c1ccc2ccccc2c1
InChIInChI=1S/C17H21NO2S/c1-21-10-4-7-17(20)18-12-16(19)15-9-8-13-5-2-3-6-14(13)11-15/h2-3,5-6,8-9,11,16,19H,4,7,10,12H2,1H3,(H,18,20)
InChIKeyZKZREJZWOHBYSJ-UHFFFAOYSA-N
XLogP3.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.13
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

N-(2-hydroxy-2-naphthalen-2-ylethyl)-3-methoxypropanamide
CID 111112240
2-(3-methylsulfanylpropylamino)-1-naphthalen-2-ylethanol
CID 63966471
N-(2-amino-1-naphthalen-2-ylethyl)-4-methylsulfanylbutanamide;hydrochloride
CID 120567970
N-(2-hydroxy-2-naphthalen-2-ylethyl)-2-methylpropanamide
CID 111112159
N-[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]-2-(4-methoxyphenyl)acetamide
CID 95618415
N-(2-hydroxy-2-naphthalen-2-ylethyl)-2-(4-methoxyphenyl)acetamide
CID 56785818
N-(2-hydroxy-2-naphthalen-2-ylethyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
CID 111112198
N-[(2R)-2-hydroxy-2-naphthalen-2-ylethyl]-2-(2-methoxyphenyl)acetamide
CID 95618412
N-(2-hydroxy-2-naphthalen-2-ylethyl)-N'-(2-methylphenyl)oxamide
CID 111111436
N,8-dihydroxy-8-naphthalen-2-yloctanamide
CID 11044829
N-(2-hydroxy-2-naphthalen-2-ylethyl)-2,6-dimethylpyridine-3-carboxamide
CID 56785820
N-(2-hydroxy-2-naphthalen-2-ylethyl)-6-methylsulfanylpyridine-3-carboxamide
CID 111112175

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-naphthalen-2-ylethyl)-4-methylsulfanylbutanamide?
The IUPAC name of N-(2-hydroxy-2-naphthalen-2-ylethyl)-4-methylsulfanylbutanamide (CID 111434804) is N-(2-hydroxy-2-naphthalen-2-ylethyl)-4-methylsulfanylbutanamide.
What is the SMILES notation for N-(2-hydroxy-2-naphthalen-2-ylethyl)-4-methylsulfanylbutanamide?
The canonical SMILES for N-(2-hydroxy-2-naphthalen-2-ylethyl)-4-methylsulfanylbutanamide is CSCCCC(=O)NCC(O)c1ccc2ccccc2c1.
What is the InChIKey of N-(2-hydroxy-2-naphthalen-2-ylethyl)-4-methylsulfanylbutanamide?
The InChIKey is ZKZREJZWOHBYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-21-10-4-7-17(20)18-12-16(19)15-9-8-13-5-2-3-6-14(13)11-15/h2-3,5-6,8-9,11,16,19H,4,7,10,12H2,1H3,(H,18,20).
What are the key properties of N-(2-hydroxy-2-naphthalen-2-ylethyl)-4-methylsulfanylbutanamide?
N-(2-hydroxy-2-naphthalen-2-ylethyl)-4-methylsulfanylbutanamide has a molecular weight of 303.43 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-naphthalen-2-ylethyl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 111434804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).