(2S)-2-benzylsulfanyl-N-[(1R)-1-(3-fluorophenyl)ethyl]propanamide

C18H20FNOS — CID 51958369

IUPAC(2S)-2-benzylsulfanyl-N-[(1R)-1-(3-fluorophenyl)ethyl]propanamide
SMILESC[C@H](SCc1ccccc1)C(=O)N[C@H](C)c1cccc(F)c1
InChIInChI=1S/C18H20FNOS/c1-13(16-9-6-10-17(19)11-16)20-18(21)14(2)22-12-15-7-4-3-5-8-15/h3-11,13-14H,12H2,1-2H3,(H,20,21)/t13-,14+/m1/s1
InChIKeyPUGIXYHJZMCQSO-KGLIPLIRSA-N
MW317.43 g/mol
LogP4.32
Rot. Bonds6

About (2S)-2-benzylsulfanyl-N-[(1R)-1-(3-fluorophenyl)ethyl]propanamide

(2S)-2-benzylsulfanyl-N-[(1R)-1-(3-fluorophenyl)ethyl]propanamide (PubChem CID 51958369) has the molecular formula C18H20FNOS and a molecular weight of 317.43 g/mol. Its IUPAC name is (2S)-2-benzylsulfanyl-N-[(1R)-1-(3-fluorophenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-benzylsulfanyl-N-[(1R)-1-(3-fluorophenyl)ethyl]propanamide
PubChem CID51958369
Molecular FormulaC18H20FNOS
Molecular Weight317.43 g/mol
Exact Mass317.12
IUPAC Name(2S)-2-benzylsulfanyl-N-[(1R)-1-(3-fluorophenyl)ethyl]propanamide
SMILESC[C@H](SCc1ccccc1)C(=O)N[C@H](C)c1cccc(F)c1
InChIInChI=1S/C18H20FNOS/c1-13(16-9-6-10-17(19)11-16)20-18(21)14(2)22-12-15-7-4-3-5-8-15/h3-11,13-14H,12H2,1-2H3,(H,20,21)/t13-,14+/m1/s1
InChIKeyPUGIXYHJZMCQSO-KGLIPLIRSA-N
XLogP4.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-benzylsulfanyl-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
CID 93488322
benzyl N-[(1S)-1-(3-fluorophenyl)ethyl]carbamate
CID 130581025
(2S)-2-benzylsulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
CID 94020092
(2R)-2-amino-N-[(1R)-1-(3-fluorophenyl)ethyl]propanamide
CID 81364932
2-amino-N-[(1R)-1-(3-fluorophenyl)ethyl]propanamide
CID 81365596
2-chloro-N-[(1S)-1-(3-fluorophenyl)ethyl]propanamide
CID 81365342
3-amino-4-[1-(3-fluorophenyl)ethylamino]-4-oxobutanoic acid
CID 64894767
N-[(1S)-1-(3-fluorophenyl)ethyl]-2-methyl-3-(methylamino)propanamide
CID 81365967
(2S)-2-benzylsulfanyl-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide
CID 38003625
3-(2-benzylsulfanylpropanoylamino)butanoic acid
CID 119221152
N-[(1R)-1-(3-fluorophenyl)ethyl]acetamide
CID 81366934
(2R)-2-benzylsulfanyl-N-(2-chloro-4-fluorophenyl)propanamide
CID 7377182

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzylsulfanyl-N-[(1R)-1-(3-fluorophenyl)ethyl]propanamide?
The IUPAC name of (2S)-2-benzylsulfanyl-N-[(1R)-1-(3-fluorophenyl)ethyl]propanamide (CID 51958369) is (2S)-2-benzylsulfanyl-N-[(1R)-1-(3-fluorophenyl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-benzylsulfanyl-N-[(1R)-1-(3-fluorophenyl)ethyl]propanamide?
The canonical SMILES for (2S)-2-benzylsulfanyl-N-[(1R)-1-(3-fluorophenyl)ethyl]propanamide is C[C@H](SCc1ccccc1)C(=O)N[C@H](C)c1cccc(F)c1.
What is the InChIKey of (2S)-2-benzylsulfanyl-N-[(1R)-1-(3-fluorophenyl)ethyl]propanamide?
The InChIKey is PUGIXYHJZMCQSO-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H20FNOS/c1-13(16-9-6-10-17(19)11-16)20-18(21)14(2)22-12-15-7-4-3-5-8-15/h3-11,13-14H,12H2,1-2H3,(H,20,21)/t13-,14+/m1/s1.
What are the key properties of (2S)-2-benzylsulfanyl-N-[(1R)-1-(3-fluorophenyl)ethyl]propanamide?
(2S)-2-benzylsulfanyl-N-[(1R)-1-(3-fluorophenyl)ethyl]propanamide has a molecular weight of 317.43 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzylsulfanyl-N-[(1R)-1-(3-fluorophenyl)ethyl]propanamide is sourced from PubChem (CID 51958369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).