2-[(4-bromophenyl)methylsulfanyl]-N-cyclopropylacetamide

C12H14BrNOS — CID 2974687

IUPAC2-[(4-bromophenyl)methylsulfanyl]-N-cyclopropylacetamide
SMILESO=C(CSCc1ccc(Br)cc1)NC1CC1
InChIInChI=1S/C12H14BrNOS/c13-10-3-1-9(2-4-10)7-16-8-12(15)14-11-5-6-11/h1-4,11H,5-8H2,(H,14,15)
InChIKeyNZFVOWTUSDKERF-UHFFFAOYSA-N
MW300.22 g/mol
LogP2.96
Rot. Bonds5

About 2-[(4-bromophenyl)methylsulfanyl]-N-cyclopropylacetamide

2-[(4-bromophenyl)methylsulfanyl]-N-cyclopropylacetamide (PubChem CID 2974687) has the molecular formula C12H14BrNOS and a molecular weight of 300.22 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-N-cyclopropylacetamide
PubChem CID2974687
Molecular FormulaC12H14BrNOS
Molecular Weight300.22 g/mol
Exact Mass299.00
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-N-cyclopropylacetamide
SMILESO=C(CSCc1ccc(Br)cc1)NC1CC1
InChIInChI=1S/C12H14BrNOS/c13-10-3-1-9(2-4-10)7-16-8-12(15)14-11-5-6-11/h1-4,11H,5-8H2,(H,14,15)
InChIKeyNZFVOWTUSDKERF-UHFFFAOYSA-N
XLogP2.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 52.96
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]-N-cyclopropylacetamide?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-N-cyclopropylacetamide (CID 2974687) is 2-[(4-bromophenyl)methylsulfanyl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-N-cyclopropylacetamide is O=C(CSCc1ccc(Br)cc1)NC1CC1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-N-cyclopropylacetamide?
The InChIKey is NZFVOWTUSDKERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNOS/c13-10-3-1-9(2-4-10)7-16-8-12(15)14-11-5-6-11/h1-4,11H,5-8H2,(H,14,15).
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-N-cyclopropylacetamide?
2-[(4-bromophenyl)methylsulfanyl]-N-cyclopropylacetamide has a molecular weight of 300.22 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-N-cyclopropylacetamide is sourced from PubChem (CID 2974687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).