N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3-phenylsulfanylpropanamide

C18H21NO2S2 — CID 97416856

IUPACN-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3-phenylsulfanylpropanamide
SMILESCSc1ccc([C@@H](O)CNC(=O)CCSc2ccccc2)cc1
InChIInChI=1S/C18H21NO2S2/c1-22-15-9-7-14(8-10-15)17(20)13-19-18(21)11-12-23-16-5-3-2-4-6-16/h2-10,17,20H,11-13H2,1H3,(H,19,21)/t17-/m0/s1
InChIKeyWVPGDLBNFSPQGN-KRWDZBQOSA-N
MW347.50 g/mol
LogP3.74
Rot. Bonds8

About N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3-phenylsulfanylpropanamide

N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3-phenylsulfanylpropanamide (PubChem CID 97416856) has the molecular formula C18H21NO2S2 and a molecular weight of 347.50 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3-phenylsulfanylpropanamide
PubChem CID97416856
Molecular FormulaC18H21NO2S2
Molecular Weight347.50 g/mol
Exact Mass347.10
IUPAC NameN-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3-phenylsulfanylpropanamide
SMILESCSc1ccc([C@@H](O)CNC(=O)CCSc2ccccc2)cc1
InChIInChI=1S/C18H21NO2S2/c1-22-15-9-7-14(8-10-15)17(20)13-19-18(21)11-12-23-16-5-3-2-4-6-16/h2-10,17,20H,11-13H2,1H3,(H,19,21)/t17-/m0/s1
InChIKeyWVPGDLBNFSPQGN-KRWDZBQOSA-N
XLogP3.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Tibalosin
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Benzenemethanol, alpha-(1-(butylamino)ethyl)-4-((1-methylethyl)thio)-, hydrochloride
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Benzenemethanol, 4-((1-methylethyl)thio)-alpha-(1-((1-methylpropyl)amino)ethyl)-, hydrochloride
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Benzenemethanol, alpha-(1-(butylamino)ethyl)-4-(ethylthio)-, hydrochloride
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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3-phenylsulfanylpropanamide?
The IUPAC name of N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3-phenylsulfanylpropanamide (CID 97416856) is N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3-phenylsulfanylpropanamide?
The canonical SMILES for N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3-phenylsulfanylpropanamide is CSc1ccc([C@@H](O)CNC(=O)CCSc2ccccc2)cc1.
What is the InChIKey of N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3-phenylsulfanylpropanamide?
The InChIKey is WVPGDLBNFSPQGN-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21NO2S2/c1-22-15-9-7-14(8-10-15)17(20)13-19-18(21)11-12-23-16-5-3-2-4-6-16/h2-10,17,20H,11-13H2,1H3,(H,19,21)/t17-/m0/s1.
What are the key properties of N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3-phenylsulfanylpropanamide?
N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3-phenylsulfanylpropanamide has a molecular weight of 347.50 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3-phenylsulfanylpropanamide is sourced from PubChem (CID 97416856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).