(2S)-2-[(S)-(3-fluorophenyl)methylsulfinyl]-N-propylpropanamide

C13H18FNO2S — CID 95332184

IUPAC(2S)-2-[(S)-(3-fluorophenyl)methylsulfinyl]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)[S@@](=O)Cc1cccc(F)c1
InChIInChI=1S/C13H18FNO2S/c1-3-7-15-13(16)10(2)18(17)9-11-5-4-6-12(14)8-11/h4-6,8,10H,3,7,9H2,1-2H3,(H,15,16)/t10-,18-/m0/s1
InChIKeySNEVLDHFGSNHFO-YPMLDQLKSA-N
MW271.36 g/mol
LogP1.99
Rot. Bonds6

About (2S)-2-[(S)-(3-fluorophenyl)methylsulfinyl]-N-propylpropanamide

(2S)-2-[(S)-(3-fluorophenyl)methylsulfinyl]-N-propylpropanamide (PubChem CID 95332184) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is (2S)-2-[(S)-(3-fluorophenyl)methylsulfinyl]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(S)-(3-fluorophenyl)methylsulfinyl]-N-propylpropanamide
PubChem CID95332184
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC Name(2S)-2-[(S)-(3-fluorophenyl)methylsulfinyl]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)[S@@](=O)Cc1cccc(F)c1
InChIInChI=1S/C13H18FNO2S/c1-3-7-15-13(16)10(2)18(17)9-11-5-4-6-12(14)8-11/h4-6,8,10H,3,7,9H2,1-2H3,(H,15,16)/t10-,18-/m0/s1
InChIKeySNEVLDHFGSNHFO-YPMLDQLKSA-N
XLogP1.99
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(R)-(3-methylphenyl)methylsulfinyl]-N-propylpropanamide
CID 95329730
(2R)-2-[(S)-(3-chlorophenyl)methylsulfinyl]-N-propylpropanamide
CID 95329028
(2R)-N-propyl-2-[(S)-[3-(trifluoromethyl)phenyl]methylsulfinyl]propanamide
CID 95330378
N,N-dimethyl-3-[[(R)-[(2R)-1-oxo-1-(propylamino)propan-2-yl]sulfinyl]methyl]benzamide
CID 96548308
(2R)-2-[(S)-(3-fluorophenyl)methylsulfinyl]-N-phenylpropanamide
CID 95332151
2-[(3-fluorophenyl)methylsulfinyl]propanoic acid
CID 60981912
(2S)-2-[(R)-(3-fluorophenyl)methylsulfinyl]-N-(2-methoxyphenyl)propanamide
CID 95599547
3-[(3-fluorophenyl)methylsulfinyl]butanoic acid
CID 66114827
(2S)-2-[(S)-(3-fluorophenyl)methylsulfinyl]-N-methyl-N-phenylpropanamide
CID 95599553
(2R)-N-benzyl-2-[(S)-(3-fluorophenyl)methylsulfinyl]-N-methylpropanamide
CID 95599542
N-[(3-fluorophenyl)methyl]-3-oxo-4-(propylamino)pentanamide
CID 166907403
1-[(3-fluorophenyl)methyl]-3-propylthiourea
CID 115579624

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(S)-(3-fluorophenyl)methylsulfinyl]-N-propylpropanamide?
The IUPAC name of (2S)-2-[(S)-(3-fluorophenyl)methylsulfinyl]-N-propylpropanamide (CID 95332184) is (2S)-2-[(S)-(3-fluorophenyl)methylsulfinyl]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[(S)-(3-fluorophenyl)methylsulfinyl]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[(S)-(3-fluorophenyl)methylsulfinyl]-N-propylpropanamide is CCCNC(=O)[C@H](C)[S@@](=O)Cc1cccc(F)c1.
What is the InChIKey of (2S)-2-[(S)-(3-fluorophenyl)methylsulfinyl]-N-propylpropanamide?
The InChIKey is SNEVLDHFGSNHFO-YPMLDQLKSA-N. The full InChI is InChI=1S/C13H18FNO2S/c1-3-7-15-13(16)10(2)18(17)9-11-5-4-6-12(14)8-11/h4-6,8,10H,3,7,9H2,1-2H3,(H,15,16)/t10-,18-/m0/s1.
What are the key properties of (2S)-2-[(S)-(3-fluorophenyl)methylsulfinyl]-N-propylpropanamide?
(2S)-2-[(S)-(3-fluorophenyl)methylsulfinyl]-N-propylpropanamide has a molecular weight of 271.36 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(S)-(3-fluorophenyl)methylsulfinyl]-N-propylpropanamide is sourced from PubChem (CID 95332184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).