2-(4-nitrophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanol

C16H17NO3S — CID 63016009

IUPAC2-(4-nitrophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanol
SMILESO=[N+]([O-])c1ccc(CC(O)c2cc3c(s2)CCCC3)cc1
InChIInChI=1S/C16H17NO3S/c18-14(9-11-5-7-13(8-6-11)17(19)20)16-10-12-3-1-2-4-15(12)21-16/h5-8,10,14,18H,1-4,9H2
InChIKeyNIBJTFDGSPGRJM-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.81
Rot. Bonds4

About 2-(4-nitrophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanol

2-(4-nitrophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanol (PubChem CID 63016009) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanol.

Molecular Properties

Compound Name2-(4-nitrophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanol
PubChem CID63016009
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name2-(4-nitrophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanol
SMILESO=[N+]([O-])c1ccc(CC(O)c2cc3c(s2)CCCC3)cc1
InChIInChI=1S/C16H17NO3S/c18-14(9-11-5-7-13(8-6-11)17(19)20)16-10-12-3-1-2-4-15(12)21-16/h5-8,10,14,18H,1-4,9H2
InChIKeyNIBJTFDGSPGRJM-UHFFFAOYSA-N
XLogP3.81
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.81
H-Bond Donors ≤ 51
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

2-[1-bromo-2-(4-nitrophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 63544677
2-(4-bromophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol
CID 63518430
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-fluorophenyl)ethanol
CID 55150651
2-(4-propan-2-ylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanol
CID 115788325
2-[1-bromo-2-(4-nitrophenyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81267513
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-thiophen-3-ylethanol
CID 63016158
2-(3-bromo-4-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanol
CID 115779669
N'-[2-(4-nitrophenyl)acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9441691
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
(1R)-3-amino-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-ol
CID 96777587
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3-methoxyphenyl)ethanol
CID 63016022
2-phenyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 61078811

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanol?
The IUPAC name of 2-(4-nitrophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanol (CID 63016009) is 2-(4-nitrophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanol.
What is the SMILES notation for 2-(4-nitrophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanol?
The canonical SMILES for 2-(4-nitrophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanol is O=[N+]([O-])c1ccc(CC(O)c2cc3c(s2)CCCC3)cc1.
What is the InChIKey of 2-(4-nitrophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanol?
The InChIKey is NIBJTFDGSPGRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c18-14(9-11-5-7-13(8-6-11)17(19)20)16-10-12-3-1-2-4-15(12)21-16/h5-8,10,14,18H,1-4,9H2.
What are the key properties of 2-(4-nitrophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanol?
2-(4-nitrophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanol has a molecular weight of 303.38 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanol is sourced from PubChem (CID 63016009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).