(NE)-N-[2-(4-bromophenyl)-6,6-dimethyl-5,7-dihydro-1-benzothiophen-4-ylidene]hydroxylamine

C16H16BrNOS — CID 10498019

IUPAC(NE)-N-[2-(4-bromophenyl)-6,6-dimethyl-5,7-dihydro-1-benzothiophen-4-ylidene]hydroxylamine
SMILESCC1(C)C/C(=N\O)c2cc(-c3ccc(Br)cc3)sc2C1
InChIInChI=1S/C16H16BrNOS/c1-16(2)8-13(18-19)12-7-14(20-15(12)9-16)10-3-5-11(17)6-4-10/h3-7,19H,8-9H2,1-2H3/b18-13+
InChIKeyIBKJZCXCWGSJTA-QGOAFFKASA-N
MW350.28 g/mol
LogP5.33
Rot. Bonds1

About (NE)-N-[2-(4-bromophenyl)-6,6-dimethyl-5,7-dihydro-1-benzothiophen-4-ylidene]hydroxylamine

(NE)-N-[2-(4-bromophenyl)-6,6-dimethyl-5,7-dihydro-1-benzothiophen-4-ylidene]hydroxylamine (PubChem CID 10498019) has the molecular formula C16H16BrNOS and a molecular weight of 350.28 g/mol. Its IUPAC name is (NE)-N-[2-(4-bromophenyl)-6,6-dimethyl-5,7-dihydro-1-benzothiophen-4-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[2-(4-bromophenyl)-6,6-dimethyl-5,7-dihydro-1-benzothiophen-4-ylidene]hydroxylamine
PubChem CID10498019
Molecular FormulaC16H16BrNOS
Molecular Weight350.28 g/mol
Exact Mass349.01
IUPAC Name(NE)-N-[2-(4-bromophenyl)-6,6-dimethyl-5,7-dihydro-1-benzothiophen-4-ylidene]hydroxylamine
SMILESCC1(C)C/C(=N\O)c2cc(-c3ccc(Br)cc3)sc2C1
InChIInChI=1S/C16H16BrNOS/c1-16(2)8-13(18-19)12-7-14(20-15(12)9-16)10-3-5-11(17)6-4-10/h3-7,19H,8-9H2,1-2H3/b18-13+
InChIKeyIBKJZCXCWGSJTA-QGOAFFKASA-N
XLogP5.33
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.28
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[2-(4-bromophenyl)-6,6-dimethyl-5,7-dihydro-1-benzothiophen-4-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[2-(4-bromophenyl)-6,6-dimethyl-5,7-dihydro-1-benzothiophen-4-ylidene]hydroxylamine (CID 10498019) is (NE)-N-[2-(4-bromophenyl)-6,6-dimethyl-5,7-dihydro-1-benzothiophen-4-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[2-(4-bromophenyl)-6,6-dimethyl-5,7-dihydro-1-benzothiophen-4-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[2-(4-bromophenyl)-6,6-dimethyl-5,7-dihydro-1-benzothiophen-4-ylidene]hydroxylamine is CC1(C)C/C(=N\O)c2cc(-c3ccc(Br)cc3)sc2C1.
What is the InChIKey of (NE)-N-[2-(4-bromophenyl)-6,6-dimethyl-5,7-dihydro-1-benzothiophen-4-ylidene]hydroxylamine?
The InChIKey is IBKJZCXCWGSJTA-QGOAFFKASA-N. The full InChI is InChI=1S/C16H16BrNOS/c1-16(2)8-13(18-19)12-7-14(20-15(12)9-16)10-3-5-11(17)6-4-10/h3-7,19H,8-9H2,1-2H3/b18-13+.
What are the key properties of (NE)-N-[2-(4-bromophenyl)-6,6-dimethyl-5,7-dihydro-1-benzothiophen-4-ylidene]hydroxylamine?
(NE)-N-[2-(4-bromophenyl)-6,6-dimethyl-5,7-dihydro-1-benzothiophen-4-ylidene]hydroxylamine has a molecular weight of 350.28 g/mol, XLogP of 5.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[2-(4-bromophenyl)-6,6-dimethyl-5,7-dihydro-1-benzothiophen-4-ylidene]hydroxylamine is sourced from PubChem (CID 10498019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).