2-[1-bromo-2-(4-nitrophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene

C16H16BrNO2S — CID 63544677

IUPAC2-[1-bromo-2-(4-nitrophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene
SMILESO=[N+]([O-])c1ccc(CC(Br)c2cc3c(s2)CCCC3)cc1
InChIInChI=1S/C16H16BrNO2S/c17-14(9-11-5-7-13(8-6-11)18(19)20)16-10-12-3-1-2-4-15(12)21-16/h5-8,10,14H,1-4,9H2
InChIKeyOGVAFFHYXLVZEV-UHFFFAOYSA-N
MW366.28 g/mol
LogP5.21
Rot. Bonds4

About 2-[1-bromo-2-(4-nitrophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene

2-[1-bromo-2-(4-nitrophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene (PubChem CID 63544677) has the molecular formula C16H16BrNO2S and a molecular weight of 366.28 g/mol. Its IUPAC name is 2-[1-bromo-2-(4-nitrophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene.

Molecular Properties

Compound Name2-[1-bromo-2-(4-nitrophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene
PubChem CID63544677
Molecular FormulaC16H16BrNO2S
Molecular Weight366.28 g/mol
Exact Mass365.01
IUPAC Name2-[1-bromo-2-(4-nitrophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene
SMILESO=[N+]([O-])c1ccc(CC(Br)c2cc3c(s2)CCCC3)cc1
InChIInChI=1S/C16H16BrNO2S/c17-14(9-11-5-7-13(8-6-11)18(19)20)16-10-12-3-1-2-4-15(12)21-16/h5-8,10,14H,1-4,9H2
InChIKeyOGVAFFHYXLVZEV-UHFFFAOYSA-N
XLogP5.21
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.28
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-nitrophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanol
CID 63016009
2-[1-bromo-2-(4-nitrophenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81267513
2-[2-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethyl]-5-methylpyridine
CID 66454224
2-(4-bromophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol
CID 63518430
N'-[2-(4-nitrophenyl)acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9441691
1-[1-bromo-2-(4-nitrophenyl)ethyl]-3,5-difluorobenzene
CID 63017820
2-phenyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 61078811
2-[2-bromo-2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethyl]quinoline
CID 66459039
1-[2-bromo-2-(4-bromophenyl)ethyl]-4-nitrobenzene
CID 63543637
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(4-nitrophenyl)ethanamine
CID 61206837
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-fluorophenyl)ethanol
CID 55150651
2,4-dibromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]benzene
CID 107958028

Frequently Asked Questions

What is the IUPAC name of 2-[1-bromo-2-(4-nitrophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene?
The IUPAC name of 2-[1-bromo-2-(4-nitrophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene (CID 63544677) is 2-[1-bromo-2-(4-nitrophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene.
What is the SMILES notation for 2-[1-bromo-2-(4-nitrophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene?
The canonical SMILES for 2-[1-bromo-2-(4-nitrophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene is O=[N+]([O-])c1ccc(CC(Br)c2cc3c(s2)CCCC3)cc1.
What is the InChIKey of 2-[1-bromo-2-(4-nitrophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene?
The InChIKey is OGVAFFHYXLVZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2S/c17-14(9-11-5-7-13(8-6-11)18(19)20)16-10-12-3-1-2-4-15(12)21-16/h5-8,10,14H,1-4,9H2.
What are the key properties of 2-[1-bromo-2-(4-nitrophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene?
2-[1-bromo-2-(4-nitrophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene has a molecular weight of 366.28 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-bromo-2-(4-nitrophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene is sourced from PubChem (CID 63544677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).