(2S)-2-[(2-bromophenyl)methylsulfanyl]-N-propylpropanamide

C13H18BrNOS — CID 95152378

IUPAC(2S)-2-[(2-bromophenyl)methylsulfanyl]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)SCc1ccccc1Br
InChIInChI=1S/C13H18BrNOS/c1-3-8-15-13(16)10(2)17-9-11-6-4-5-7-12(11)14/h4-7,10H,3,8-9H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyXBSLHSNMPCKDGY-JTQLQIEISA-N
MW316.26 g/mol
LogP3.60
Rot. Bonds6

About (2S)-2-[(2-bromophenyl)methylsulfanyl]-N-propylpropanamide

(2S)-2-[(2-bromophenyl)methylsulfanyl]-N-propylpropanamide (PubChem CID 95152378) has the molecular formula C13H18BrNOS and a molecular weight of 316.26 g/mol. Its IUPAC name is (2S)-2-[(2-bromophenyl)methylsulfanyl]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(2-bromophenyl)methylsulfanyl]-N-propylpropanamide
PubChem CID95152378
Molecular FormulaC13H18BrNOS
Molecular Weight316.26 g/mol
Exact Mass315.03
IUPAC Name(2S)-2-[(2-bromophenyl)methylsulfanyl]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)SCc1ccccc1Br
InChIInChI=1S/C13H18BrNOS/c1-3-8-15-13(16)10(2)17-9-11-6-4-5-7-12(11)14/h4-7,10H,3,8-9H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyXBSLHSNMPCKDGY-JTQLQIEISA-N
XLogP3.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(2-bromophenyl)methylsulfanyl]-N-tert-butylpropanamide
CID 95155457
2-[(2-bromophenyl)methylsulfanyl]-N-(3,4-dimethoxyphenyl)propanamide
CID 55421366
2-(2-bromophenyl)-N-pentylacetamide
CID 113098374
2-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 7992853
(2R)-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-(2-phenylethyl)propanamide
CID 41138766
1-[2-(2-bromophenyl)ethyl]-3-butylurea
CID 108888202
1-(2-bromophenyl)-3-(propylamino)propan-2-one
CID 116562785
S-[(2-bromophenyl)methyl] ethanethioate
CID 59749687
N-butyl-2-(2-hydroxyphenyl)sulfanylpropanamide
CID 62026306
(2R)-2-[(4-bromophenyl)methylsulfanyl]-N-(2-ethylphenyl)propanamide
CID 8570825
2-methylsulfanyl-N-propylpropanamide
CID 131085433
2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 42919132

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-bromophenyl)methylsulfanyl]-N-propylpropanamide?
The IUPAC name of (2S)-2-[(2-bromophenyl)methylsulfanyl]-N-propylpropanamide (CID 95152378) is (2S)-2-[(2-bromophenyl)methylsulfanyl]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[(2-bromophenyl)methylsulfanyl]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[(2-bromophenyl)methylsulfanyl]-N-propylpropanamide is CCCNC(=O)[C@H](C)SCc1ccccc1Br.
What is the InChIKey of (2S)-2-[(2-bromophenyl)methylsulfanyl]-N-propylpropanamide?
The InChIKey is XBSLHSNMPCKDGY-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18BrNOS/c1-3-8-15-13(16)10(2)17-9-11-6-4-5-7-12(11)14/h4-7,10H,3,8-9H2,1-2H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2-bromophenyl)methylsulfanyl]-N-propylpropanamide?
(2S)-2-[(2-bromophenyl)methylsulfanyl]-N-propylpropanamide has a molecular weight of 316.26 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-bromophenyl)methylsulfanyl]-N-propylpropanamide is sourced from PubChem (CID 95152378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).