4-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-nitrosopropyl]thiane

C21H24BrNOS — CID 123406194

IUPAC4-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-nitrosopropyl]thiane
SMILESCc1ccccc1C(CC(N=O)C1CCSCC1)c1ccc(Br)cc1
InChIInChI=1S/C21H24BrNOS/c1-15-4-2-3-5-19(15)20(16-6-8-18(22)9-7-16)14-21(23-24)17-10-12-25-13-11-17/h2-9,17,20-21H,10-14H2,1H3
InChIKeyCVIUJDHLBAXZPT-UHFFFAOYSA-N
MW418.40 g/mol
LogP6.56
Rot. Bonds6

About 4-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-nitrosopropyl]thiane

4-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-nitrosopropyl]thiane (PubChem CID 123406194) has the molecular formula C21H24BrNOS and a molecular weight of 418.40 g/mol. Its IUPAC name is 4-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-nitrosopropyl]thiane.

Molecular Properties

Compound Name4-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-nitrosopropyl]thiane
PubChem CID123406194
Molecular FormulaC21H24BrNOS
Molecular Weight418.40 g/mol
Exact Mass417.08
IUPAC Name4-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-nitrosopropyl]thiane
SMILESCc1ccccc1C(CC(N=O)C1CCSCC1)c1ccc(Br)cc1
InChIInChI=1S/C21H24BrNOS/c1-15-4-2-3-5-19(15)20(16-6-8-18(22)9-7-16)14-21(23-24)17-10-12-25-13-11-17/h2-9,17,20-21H,10-14H2,1H3
InChIKeyCVIUJDHLBAXZPT-UHFFFAOYSA-N
XLogP6.56
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.40
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-5-[3-(2-methylphenyl)-1-nitroso-3-phenylpropyl]piperidin-2-one
CID 123186417
4-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-nitrosopropyl]-2-methylpyridine
CID 91898731
1-bromo-4-[(2-methylphenyl)-nitrosomethyl]benzene
CID 142171176
4-[(4-bromophenyl)-fluoromethyl]thiane
CID 115052569
3-(4-bromophenyl)-3-(2-methylphenyl)propanoic acid
CID 67015622
N-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-(oxan-4-yl)propylidene]hydroxylamine
CID 78110471
1-bromo-4-[bromo-(2-methylphenyl)methyl]benzene
CID 63439600
1-bromo-4-[1-(2-methylphenyl)ethyl]benzene
CID 71518832
1-[(1S)-4-bromo-1-phenylbutyl]-2-methylbenzene
CID 125465352
2-(2-methylphenyl)-2-(thiolan-3-yl)ethanamine
CID 83822698
N-[(3R)-3-(4-bromophenyl)-3-(2-methylphenyl)-1-pyridazin-4-ylpropylidene]hydroxylamine
CID 154041535
5-[(E)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-(cyclopropylmethyl)pyridin-2-one
CID 58043283

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-nitrosopropyl]thiane?
The IUPAC name of 4-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-nitrosopropyl]thiane (CID 123406194) is 4-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-nitrosopropyl]thiane.
What is the SMILES notation for 4-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-nitrosopropyl]thiane?
The canonical SMILES for 4-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-nitrosopropyl]thiane is Cc1ccccc1C(CC(N=O)C1CCSCC1)c1ccc(Br)cc1.
What is the InChIKey of 4-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-nitrosopropyl]thiane?
The InChIKey is CVIUJDHLBAXZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNOS/c1-15-4-2-3-5-19(15)20(16-6-8-18(22)9-7-16)14-21(23-24)17-10-12-25-13-11-17/h2-9,17,20-21H,10-14H2,1H3.
What are the key properties of 4-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-nitrosopropyl]thiane?
4-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-nitrosopropyl]thiane has a molecular weight of 418.40 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-nitrosopropyl]thiane is sourced from PubChem (CID 123406194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).