3-(4-bromo-2-nitrophenyl)sulfanyl-2-methyloxolane

C11H12BrNO3S — CID 103846683

IUPAC3-(4-bromo-2-nitrophenyl)sulfanyl-2-methyloxolane
SMILESCC1OCCC1Sc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12BrNO3S/c1-7-10(4-5-16-7)17-11-3-2-8(12)6-9(11)13(14)15/h2-3,6-7,10H,4-5H2,1H3
InChIKeyAJSIDKKZJMFNMW-UHFFFAOYSA-N
MW318.19 g/mol
LogP3.63
Rot. Bonds3

About 3-(4-bromo-2-nitrophenyl)sulfanyl-2-methyloxolane

3-(4-bromo-2-nitrophenyl)sulfanyl-2-methyloxolane (PubChem CID 103846683) has the molecular formula C11H12BrNO3S and a molecular weight of 318.19 g/mol. Its IUPAC name is 3-(4-bromo-2-nitrophenyl)sulfanyl-2-methyloxolane.

Molecular Properties

Compound Name3-(4-bromo-2-nitrophenyl)sulfanyl-2-methyloxolane
PubChem CID103846683
Molecular FormulaC11H12BrNO3S
Molecular Weight318.19 g/mol
Exact Mass316.97
IUPAC Name3-(4-bromo-2-nitrophenyl)sulfanyl-2-methyloxolane
SMILESCC1OCCC1Sc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12BrNO3S/c1-7-10(4-5-16-7)17-11-3-2-8(12)6-9(11)13(14)15/h2-3,6-7,10H,4-5H2,1H3
InChIKeyAJSIDKKZJMFNMW-UHFFFAOYSA-N
XLogP3.63
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromo-2-nitrophenyl)sulfanyloxane
CID 62991760
4-bromo-1-cyclohexylsulfanyl-2-nitrobenzene
CID 60647428
1-[5-(2-methyloxolan-3-yl)sulfanyl-2-nitrophenyl]ethanone
CID 107750412
4-bromo-1-(3-methylbutan-2-ylsulfanyl)-2-nitrobenzene
CID 107754014
N'-hydroxy-6-(2-methyloxolan-3-yl)sulfanyl-5-nitropyridine-3-carboximidamide
CID 107749603
[6-(2-methyloxolan-3-yl)sulfanyl-5-nitropyrimidin-4-yl]hydrazine
CID 107766184
N-(4-bromo-3-nitrophenyl)-2-methyloxolan-3-amine
CID 82718581
2-(4-bromo-2-nitrophenyl)oxolane-3-carbonitrile
CID 114385822
4-bromo-1-[(1S,2R)-2-methylcyclopropyl]-2-nitrobenzene
CID 28592942
1-[(1S,2R)-2-chlorocyclohexyl]sulfanyl-2,4-dinitrobenzene
CID 6956233
4-bromo-N-cyclobutyl-N-methyl-2-nitroaniline
CID 115658423
2-(2-methyloxolan-3-yl)sulfanyl-5-(trifluoromethyl)aniline
CID 107747515

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-nitrophenyl)sulfanyl-2-methyloxolane?
The IUPAC name of 3-(4-bromo-2-nitrophenyl)sulfanyl-2-methyloxolane (CID 103846683) is 3-(4-bromo-2-nitrophenyl)sulfanyl-2-methyloxolane.
What is the SMILES notation for 3-(4-bromo-2-nitrophenyl)sulfanyl-2-methyloxolane?
The canonical SMILES for 3-(4-bromo-2-nitrophenyl)sulfanyl-2-methyloxolane is CC1OCCC1Sc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-bromo-2-nitrophenyl)sulfanyl-2-methyloxolane?
The InChIKey is AJSIDKKZJMFNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3S/c1-7-10(4-5-16-7)17-11-3-2-8(12)6-9(11)13(14)15/h2-3,6-7,10H,4-5H2,1H3.
What are the key properties of 3-(4-bromo-2-nitrophenyl)sulfanyl-2-methyloxolane?
3-(4-bromo-2-nitrophenyl)sulfanyl-2-methyloxolane has a molecular weight of 318.19 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-nitrophenyl)sulfanyl-2-methyloxolane is sourced from PubChem (CID 103846683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).