(2R)-2-butylsulfanyl-N-[3-[[(S)-methylsulfinyl]methyl]phenyl]propanamide

C15H23NO2S2 — CID 96550974

IUPAC(2R)-2-butylsulfanyl-N-[3-[[(S)-methylsulfinyl]methyl]phenyl]propanamide
SMILESCCCCS[C@H](C)C(=O)Nc1cccc(C[S@](C)=O)c1
InChIInChI=1S/C15H23NO2S2/c1-4-5-9-19-12(2)15(17)16-14-8-6-7-13(10-14)11-20(3)18/h6-8,10,12H,4-5,9,11H2,1-3H3,(H,16,17)/t12-,20+/m1/s1
InChIKeyYDZMVFRMDBVBJH-ODXCJYRJSA-N
MW313.49 g/mol
LogP3.43
Rot. Bonds8

About (2R)-2-butylsulfanyl-N-[3-[[(S)-methylsulfinyl]methyl]phenyl]propanamide

(2R)-2-butylsulfanyl-N-[3-[[(S)-methylsulfinyl]methyl]phenyl]propanamide (PubChem CID 96550974) has the molecular formula C15H23NO2S2 and a molecular weight of 313.49 g/mol. Its IUPAC name is (2R)-2-butylsulfanyl-N-[3-[[(S)-methylsulfinyl]methyl]phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-butylsulfanyl-N-[3-[[(S)-methylsulfinyl]methyl]phenyl]propanamide
PubChem CID96550974
Molecular FormulaC15H23NO2S2
Molecular Weight313.49 g/mol
Exact Mass313.12
IUPAC Name(2R)-2-butylsulfanyl-N-[3-[[(S)-methylsulfinyl]methyl]phenyl]propanamide
SMILESCCCCS[C@H](C)C(=O)Nc1cccc(C[S@](C)=O)c1
InChIInChI=1S/C15H23NO2S2/c1-4-5-9-19-12(2)15(17)16-14-8-6-7-13(10-14)11-20(3)18/h6-8,10,12H,4-5,9,11H2,1-3H3,(H,16,17)/t12-,20+/m1/s1
InChIKeyYDZMVFRMDBVBJH-ODXCJYRJSA-N
XLogP3.43
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-methyl-N-[3-(methylsulfinylmethyl)phenyl]-3-phenylpropanamide;hydrochloride
CID 119790386
2-butylsulfanyl-N-[3-(morpholine-4-carbonyl)phenyl]propanamide
CID 55924517
3-(methylsulfinylmethyl)-N-pentan-2-ylaniline
CID 115929376
3-(2-butylsulfanylpropanoylamino)-N-(3-ethoxypropyl)benzamide
CID 55924139
2-butylsulfanyl-N-[4-(dimethylamino)phenyl]propanamide
CID 78762031
2-(2-hydroxyethylsulfanyl)-N-(3-methylphenyl)propanamide
CID 42912749
2-(2-methylphenyl)-N-[3-[[(S)-methylsulfinyl]methyl]phenyl]acetamide
CID 96551003
tert-butyl N-[3-(methylsulfinylmethyl)phenyl]carbamate
CID 169088988
2-butylsulfanyl-N-(4-ethylsulfonylphenyl)propanamide
CID 60546759
(2R)-N-(3-acetamidophenyl)-2-benzylsulfanylpropanamide
CID 7389232
N-[4-amino-3-(trifluoromethyl)phenyl]-2-butylsulfanylpropanamide
CID 43615777
2-butylsulfanyl-N-(2-methylsulfanylphenyl)propanamide
CID 78762081

Frequently Asked Questions

What is the IUPAC name of (2R)-2-butylsulfanyl-N-[3-[[(S)-methylsulfinyl]methyl]phenyl]propanamide?
The IUPAC name of (2R)-2-butylsulfanyl-N-[3-[[(S)-methylsulfinyl]methyl]phenyl]propanamide (CID 96550974) is (2R)-2-butylsulfanyl-N-[3-[[(S)-methylsulfinyl]methyl]phenyl]propanamide.
What is the SMILES notation for (2R)-2-butylsulfanyl-N-[3-[[(S)-methylsulfinyl]methyl]phenyl]propanamide?
The canonical SMILES for (2R)-2-butylsulfanyl-N-[3-[[(S)-methylsulfinyl]methyl]phenyl]propanamide is CCCCS[C@H](C)C(=O)Nc1cccc(C[S@](C)=O)c1.
What is the InChIKey of (2R)-2-butylsulfanyl-N-[3-[[(S)-methylsulfinyl]methyl]phenyl]propanamide?
The InChIKey is YDZMVFRMDBVBJH-ODXCJYRJSA-N. The full InChI is InChI=1S/C15H23NO2S2/c1-4-5-9-19-12(2)15(17)16-14-8-6-7-13(10-14)11-20(3)18/h6-8,10,12H,4-5,9,11H2,1-3H3,(H,16,17)/t12-,20+/m1/s1.
What are the key properties of (2R)-2-butylsulfanyl-N-[3-[[(S)-methylsulfinyl]methyl]phenyl]propanamide?
(2R)-2-butylsulfanyl-N-[3-[[(S)-methylsulfinyl]methyl]phenyl]propanamide has a molecular weight of 313.49 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-butylsulfanyl-N-[3-[[(S)-methylsulfinyl]methyl]phenyl]propanamide is sourced from PubChem (CID 96550974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).