1-(2-bromophenyl)sulfanylundecan-2-one

C17H25BrOS — CID 66143454

IUPAC1-(2-bromophenyl)sulfanylundecan-2-one
SMILESCCCCCCCCCC(=O)CSc1ccccc1Br
InChIInChI=1S/C17H25BrOS/c1-2-3-4-5-6-7-8-11-15(19)14-20-17-13-10-9-12-16(17)18/h9-10,12-13H,2-8,11,14H2,1H3
InChIKeyXAYSBHHROLAFBW-UHFFFAOYSA-N
MW357.36 g/mol
LogP6.25
Rot. Bonds11

About 1-(2-bromophenyl)sulfanylundecan-2-one

1-(2-bromophenyl)sulfanylundecan-2-one (PubChem CID 66143454) has the molecular formula C17H25BrOS and a molecular weight of 357.36 g/mol. Its IUPAC name is 1-(2-bromophenyl)sulfanylundecan-2-one.

Molecular Properties

Compound Name1-(2-bromophenyl)sulfanylundecan-2-one
PubChem CID66143454
Molecular FormulaC17H25BrOS
Molecular Weight357.36 g/mol
Exact Mass356.08
IUPAC Name1-(2-bromophenyl)sulfanylundecan-2-one
SMILESCCCCCCCCCC(=O)CSc1ccccc1Br
InChIInChI=1S/C17H25BrOS/c1-2-3-4-5-6-7-8-11-15(19)14-20-17-13-10-9-12-16(17)18/h9-10,12-13H,2-8,11,14H2,1H3
InChIKeyXAYSBHHROLAFBW-UHFFFAOYSA-N
XLogP6.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.36
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylphenyl)sulfanyldecan-2-one
CID 66095469
1-(2-chlorophenyl)sulfanylheptan-2-one
CID 66139360
1-phenylsulfanylhexadecan-2-one
CID 67669348
1-bromo-2-pentylsulfanylbenzene
CID 91658468
1,1'-biphenyl;heptadecan-9-one
CID 19613965
1-(4-methylphenyl)sulfanyloctan-2-one
CID 66065161
1-(2-bromophenyl)sulfanylheptan-2-ol
CID 66144629
1-(3-methylphenyl)sulfanylundecan-2-one
CID 66088123
1-(4-bromophenyl)sulfanylhexan-2-one
CID 66056259
2-(2-bromophenyl)sulfanyl-1-(3-bromothiophen-2-yl)ethanone
CID 43654841
1-(3-fluorophenyl)sulfanyloctan-2-one
CID 66071013
nonatriacontane-8,29-dione
CID 150237018

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)sulfanylundecan-2-one?
The IUPAC name of 1-(2-bromophenyl)sulfanylundecan-2-one (CID 66143454) is 1-(2-bromophenyl)sulfanylundecan-2-one.
What is the SMILES notation for 1-(2-bromophenyl)sulfanylundecan-2-one?
The canonical SMILES for 1-(2-bromophenyl)sulfanylundecan-2-one is CCCCCCCCCC(=O)CSc1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)sulfanylundecan-2-one?
The InChIKey is XAYSBHHROLAFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrOS/c1-2-3-4-5-6-7-8-11-15(19)14-20-17-13-10-9-12-16(17)18/h9-10,12-13H,2-8,11,14H2,1H3.
What are the key properties of 1-(2-bromophenyl)sulfanylundecan-2-one?
1-(2-bromophenyl)sulfanylundecan-2-one has a molecular weight of 357.36 g/mol, XLogP of 6.25, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)sulfanylundecan-2-one is sourced from PubChem (CID 66143454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).