2-[(4-bromophenyl)methylsulfanyl]propanamide

C10H12BrNOS — CID 47095913

IUPAC2-[(4-bromophenyl)methylsulfanyl]propanamide
SMILESCC(SCc1ccc(Br)cc1)C(N)=O
InChIInChI=1S/C10H12BrNOS/c1-7(10(12)13)14-6-8-2-4-9(11)5-3-8/h2-5,7H,6H2,1H3,(H2,12,13)
InChIKeyOSGSJEFQNLBEAO-UHFFFAOYSA-N
MW274.18 g/mol
LogP2.56
Rot. Bonds4

About 2-[(4-bromophenyl)methylsulfanyl]propanamide

2-[(4-bromophenyl)methylsulfanyl]propanamide (PubChem CID 47095913) has the molecular formula C10H12BrNOS and a molecular weight of 274.18 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]propanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]propanamide
PubChem CID47095913
Molecular FormulaC10H12BrNOS
Molecular Weight274.18 g/mol
Exact Mass272.98
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]propanamide
SMILESCC(SCc1ccc(Br)cc1)C(N)=O
InChIInChI=1S/C10H12BrNOS/c1-7(10(12)13)14-6-8-2-4-9(11)5-3-8/h2-5,7H,6H2,1H3,(H2,12,13)
InChIKeyOSGSJEFQNLBEAO-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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]propanamide?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]propanamide (CID 47095913) is 2-[(4-bromophenyl)methylsulfanyl]propanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]propanamide?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]propanamide is CC(SCc1ccc(Br)cc1)C(N)=O.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]propanamide?
The InChIKey is OSGSJEFQNLBEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNOS/c1-7(10(12)13)14-6-8-2-4-9(11)5-3-8/h2-5,7H,6H2,1H3,(H2,12,13).
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]propanamide?
2-[(4-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-[(4-bromophenyl)methylsulfanyl]propanamide is sourced from PubChem (CID 47095913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).