2-[(3-bromophenyl)methylsulfanyl]propanamide

C10H12BrNOS — CID 47095045

IUPAC2-[(3-bromophenyl)methylsulfanyl]propanamide
SMILESCC(SCc1cccc(Br)c1)C(N)=O
InChIInChI=1S/C10H12BrNOS/c1-7(10(12)13)14-6-8-3-2-4-9(11)5-8/h2-5,7H,6H2,1H3,(H2,12,13)
InChIKeyOJTGNOOIPKQOJV-UHFFFAOYSA-N
MW274.18 g/mol
LogP2.56
Rot. Bonds4

About 2-[(3-bromophenyl)methylsulfanyl]propanamide

2-[(3-bromophenyl)methylsulfanyl]propanamide (PubChem CID 47095045) has the molecular formula C10H12BrNOS and a molecular weight of 274.18 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfanyl]propanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfanyl]propanamide
PubChem CID47095045
Molecular FormulaC10H12BrNOS
Molecular Weight274.18 g/mol
Exact Mass272.98
IUPAC Name2-[(3-bromophenyl)methylsulfanyl]propanamide
SMILESCC(SCc1cccc(Br)c1)C(N)=O
InChIInChI=1S/C10H12BrNOS/c1-7(10(12)13)14-6-8-3-2-4-9(11)5-8/h2-5,7H,6H2,1H3,(H2,12,13)
InChIKeyOJTGNOOIPKQOJV-UHFFFAOYSA-N
XLogP2.56
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-bromophenyl)methylsulfanyl]-3-methylbutan-2-one
CID 58963747
2-[(3-bromophenyl)methylsulfanyl]-N-(3-chloro-2-methylphenyl)propanamide
CID 47011598
(2S)-2-benzylsulfanyl-N-(3-bromophenyl)propanamide
CID 1095209
2-[(3,5-dimethylphenyl)methylsulfanyl]propanamide
CID 47160181
2-bromo-3-(3-bromophenyl)propanamide
CID 104512986
2-[(3-bromophenyl)methylsulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 112776897
2-[(3-bromophenyl)methylsulfanyl]-N-(5-chloro-2-methylphenyl)propanamide
CID 47011599
2-(3-bromophenyl)acetamide
CID 11736027
methyl 2-[(3-methylphenyl)methylsulfanyl]propanoate
CID 60722456
3-(3-bromophenyl)propanamide;ethane
CID 91218964
(2S)-2-(naphthalen-1-ylmethylsulfanyl)propanamide
CID 94192877
2-[(3-bromophenyl)methyl-propan-2-ylamino]acetamide
CID 56810079

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]propanamide?
The IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]propanamide (CID 47095045) is 2-[(3-bromophenyl)methylsulfanyl]propanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfanyl]propanamide?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfanyl]propanamide is CC(SCc1cccc(Br)c1)C(N)=O.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfanyl]propanamide?
The InChIKey is OJTGNOOIPKQOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNOS/c1-7(10(12)13)14-6-8-3-2-4-9(11)5-8/h2-5,7H,6H2,1H3,(H2,12,13).
What are the key properties of 2-[(3-bromophenyl)methylsulfanyl]propanamide?
2-[(3-bromophenyl)methylsulfanyl]propanamide has a molecular weight of 274.18 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylsulfanyl]propanamide is sourced from PubChem (CID 47095045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).