7-aminosulfanyl-1-bromo-3-phenylheptan-2-one

C13H18BrNOS — CID 174252665

IUPAC7-aminosulfanyl-1-bromo-3-phenylheptan-2-one
SMILESNSCCCCC(C(=O)CBr)c1ccccc1
InChIInChI=1S/C13H18BrNOS/c14-10-13(16)12(8-4-5-9-17-15)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,15H2
InChIKeyOLJDRDLJDMJBJU-UHFFFAOYSA-N
MW316.26 g/mol
LogP3.51
Rot. Bonds8

About 7-aminosulfanyl-1-bromo-3-phenylheptan-2-one

7-aminosulfanyl-1-bromo-3-phenylheptan-2-one (PubChem CID 174252665) has the molecular formula C13H18BrNOS and a molecular weight of 316.26 g/mol. Its IUPAC name is 7-aminosulfanyl-1-bromo-3-phenylheptan-2-one.

Molecular Properties

Compound Name7-aminosulfanyl-1-bromo-3-phenylheptan-2-one
PubChem CID174252665
Molecular FormulaC13H18BrNOS
Molecular Weight316.26 g/mol
Exact Mass315.03
IUPAC Name7-aminosulfanyl-1-bromo-3-phenylheptan-2-one
SMILESNSCCCCC(C(=O)CBr)c1ccccc1
InChIInChI=1S/C13H18BrNOS/c14-10-13(16)12(8-4-5-9-17-15)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,15H2
InChIKeyOLJDRDLJDMJBJU-UHFFFAOYSA-N
XLogP3.51
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonyl)-6-bromo-3-phenylhexan-2-one
CID 71398683
(3S)-5-bromo-1,3-diphenylpentan-2-one
CID 6932716
2-phenylheptanamide
CID 67221214
7-methyl-2-phenyloctanoic acid
CID 83162771
6-iodo-2-phenylhexanoic acid
CID 134916404
ethane;(3S)-3-phenyloctan-2-one;propane
CID 143356286
5-hydroxy-2-phenylpentanoic acid
CID 79006638
2-phenylhexadecanoyl 2-phenylhexadecanoate
CID 89240017
methyl 2-phenylheptanoate
CID 143443478
2-phenyloctadecanedioic acid
CID 23016344
7-bromo-5-(3-iodophenyl)-6-oxoheptanenitrile
CID 171078135
6-[bromo(triphenyl)-lambda5-phosphanyl]-2-phenylhexanoic acid
CID 13457318

Frequently Asked Questions

What is the IUPAC name of 7-aminosulfanyl-1-bromo-3-phenylheptan-2-one?
The IUPAC name of 7-aminosulfanyl-1-bromo-3-phenylheptan-2-one (CID 174252665) is 7-aminosulfanyl-1-bromo-3-phenylheptan-2-one.
What is the SMILES notation for 7-aminosulfanyl-1-bromo-3-phenylheptan-2-one?
The canonical SMILES for 7-aminosulfanyl-1-bromo-3-phenylheptan-2-one is NSCCCCC(C(=O)CBr)c1ccccc1.
What is the InChIKey of 7-aminosulfanyl-1-bromo-3-phenylheptan-2-one?
The InChIKey is OLJDRDLJDMJBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNOS/c14-10-13(16)12(8-4-5-9-17-15)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,15H2.
What are the key properties of 7-aminosulfanyl-1-bromo-3-phenylheptan-2-one?
7-aminosulfanyl-1-bromo-3-phenylheptan-2-one has a molecular weight of 316.26 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-aminosulfanyl-1-bromo-3-phenylheptan-2-one is sourced from PubChem (CID 174252665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).