4-(3-bromo-2-oxopropyl)-2-sulfanylbenzonitrile

C10H8BrNOS — CID 118812538

IUPAC4-(3-bromo-2-oxopropyl)-2-sulfanylbenzonitrile
SMILESN#Cc1ccc(CC(=O)CBr)cc1S
InChIInChI=1S/C10H8BrNOS/c11-5-9(13)3-7-1-2-8(6-12)10(14)4-7/h1-2,4,14H,3,5H2
InChIKeyAOBXOQWDEFUANT-UHFFFAOYSA-N
MW270.15 g/mol
LogP2.35
Rot. Bonds3

About 4-(3-bromo-2-oxopropyl)-2-sulfanylbenzonitrile

4-(3-bromo-2-oxopropyl)-2-sulfanylbenzonitrile (PubChem CID 118812538) has the molecular formula C10H8BrNOS and a molecular weight of 270.15 g/mol. Its IUPAC name is 4-(3-bromo-2-oxopropyl)-2-sulfanylbenzonitrile.

Molecular Properties

Compound Name4-(3-bromo-2-oxopropyl)-2-sulfanylbenzonitrile
PubChem CID118812538
Molecular FormulaC10H8BrNOS
Molecular Weight270.15 g/mol
Exact Mass268.95
IUPAC Name4-(3-bromo-2-oxopropyl)-2-sulfanylbenzonitrile
SMILESN#Cc1ccc(CC(=O)CBr)cc1S
InChIInChI=1S/C10H8BrNOS/c11-5-9(13)3-7-1-2-8(6-12)10(14)4-7/h1-2,4,14H,3,5H2
InChIKeyAOBXOQWDEFUANT-UHFFFAOYSA-N
XLogP2.35
TPSA40.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.15
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[5-(3-bromo-2-oxopropyl)-2-cyanophenyl]-2-hydroxyacetic acid
CID 134656532
1-bromo-3-(3-chloro-4-sulfanylphenyl)propan-2-one
CID 130926112
5-(3-bromo-2-oxopropyl)benzene-1,3-dicarbonitrile
CID 131377751
4-hydroxy-2-sulfanylbenzonitrile
CID 91873860
4-bromo-2-sulfanylbenzonitrile
CID 70106484
3-(3-bromo-2-oxopropyl)-2-methylbenzonitrile
CID 130780168
1-(4-aminophenyl)-3-bromopropan-2-one
CID 130951601
1-bromo-3-[3-(bromomethyl)-4-nitrophenyl]propan-2-one
CID 131512960
1-bromo-3-(3-bromo-4-nitrophenyl)propan-2-one
CID 134616508
1-[3,4-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one
CID 118815383
1-bromo-3-(4-chloro-3-iodophenyl)propan-2-one
CID 131054560
1-bromo-3-(3-chloro-4-fluorophenyl)propan-2-one
CID 131189515

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2-oxopropyl)-2-sulfanylbenzonitrile?
The IUPAC name of 4-(3-bromo-2-oxopropyl)-2-sulfanylbenzonitrile (CID 118812538) is 4-(3-bromo-2-oxopropyl)-2-sulfanylbenzonitrile.
What is the SMILES notation for 4-(3-bromo-2-oxopropyl)-2-sulfanylbenzonitrile?
The canonical SMILES for 4-(3-bromo-2-oxopropyl)-2-sulfanylbenzonitrile is N#Cc1ccc(CC(=O)CBr)cc1S.
What is the InChIKey of 4-(3-bromo-2-oxopropyl)-2-sulfanylbenzonitrile?
The InChIKey is AOBXOQWDEFUANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNOS/c11-5-9(13)3-7-1-2-8(6-12)10(14)4-7/h1-2,4,14H,3,5H2.
What are the key properties of 4-(3-bromo-2-oxopropyl)-2-sulfanylbenzonitrile?
4-(3-bromo-2-oxopropyl)-2-sulfanylbenzonitrile has a molecular weight of 270.15 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2-oxopropyl)-2-sulfanylbenzonitrile is sourced from PubChem (CID 118812538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).