N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(3-methylphenyl)propanamide

C15H23NO2S — CID 103800925

IUPACN-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(3-methylphenyl)propanamide
SMILESCc1cccc(CCC(=O)NCCSCCCO)c1
InChIInChI=1S/C15H23NO2S/c1-13-4-2-5-14(12-13)6-7-15(18)16-8-11-19-10-3-9-17/h2,4-5,12,17H,3,6-11H2,1H3,(H,16,18)
InChIKeyKNJKLPLINKZNKI-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.16
Rot. Bonds9

About N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(3-methylphenyl)propanamide

N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(3-methylphenyl)propanamide (PubChem CID 103800925) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(3-methylphenyl)propanamide.

Molecular Properties

Compound NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(3-methylphenyl)propanamide
PubChem CID103800925
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(3-methylphenyl)propanamide
SMILESCc1cccc(CCC(=O)NCCSCCCO)c1
InChIInChI=1S/C15H23NO2S/c1-13-4-2-5-14(12-13)6-7-15(18)16-8-11-19-10-3-9-17/h2,4-5,12,17H,3,6-11H2,1H3,(H,16,18)
InChIKeyKNJKLPLINKZNKI-UHFFFAOYSA-N
XLogP2.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.16
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-(4-hydroxybutyl)-3-(3-methylphenyl)propanamide
CID 106843245
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-phenylpropanamide
CID 103767427
5-hydroxy-N-[2-(3-methylphenyl)ethyl]pentanamide
CID 79199375
N-(3-bromopropyl)-3-(3-methylphenyl)propanamide
CID 62365535
N-(3-aminopropyl)-3-(3-methylphenyl)propanamide;hydrochloride
CID 119404890
N-(6-iodohexyl)-3-(3-methylphenyl)propanamide
CID 107848481
N-(6-bromohexyl)-3-(3-methylphenyl)propanamide
CID 114008578
3-(2,6-dichlorophenyl)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 100600308
3-(3-methylphenyl)-N-(2-methylsulfonylethyl)propanamide
CID 47327011
ethyl 4-[3-(3-methylphenyl)propanoylamino]butanoate
CID 60700311
5-[2-(3-methylphenyl)ethylamino]-5-oxopentanoic acid
CID 62314996
6-[2-(3-methylphenyl)ethylamino]-6-oxohexanoic acid
CID 62315187

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(3-methylphenyl)propanamide?
The IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(3-methylphenyl)propanamide (CID 103800925) is N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(3-methylphenyl)propanamide.
What is the SMILES notation for N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(3-methylphenyl)propanamide?
The canonical SMILES for N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(3-methylphenyl)propanamide is Cc1cccc(CCC(=O)NCCSCCCO)c1.
What is the InChIKey of N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(3-methylphenyl)propanamide?
The InChIKey is KNJKLPLINKZNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-13-4-2-5-14(12-13)6-7-15(18)16-8-11-19-10-3-9-17/h2,4-5,12,17H,3,6-11H2,1H3,(H,16,18).
What are the key properties of N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(3-methylphenyl)propanamide?
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(3-methylphenyl)propanamide has a molecular weight of 281.42 g/mol, XLogP of 2.16, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(3-methylphenyl)propanamide is sourced from PubChem (CID 103800925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).