(NE)-N-(6-bromo-2,3-dihydrothiochromen-4-ylidene)hydroxylamine

C9H8BrNOS — CID 88720010

IUPAC(NE)-N-(6-bromo-2,3-dihydrothiochromen-4-ylidene)hydroxylamine
SMILESO/N=C1\CCSc2ccc(Br)cc21
InChIInChI=1S/C9H8BrNOS/c10-6-1-2-9-7(5-6)8(11-12)3-4-13-9/h1-2,5,12H,3-4H2/b11-8+
InChIKeyUEHZHZJNVRTLMC-DHZHZOJOSA-N
MW258.14 g/mol
LogP3.12
Rot. Bonds

About (NE)-N-(6-bromo-2,3-dihydrothiochromen-4-ylidene)hydroxylamine

(NE)-N-(6-bromo-2,3-dihydrothiochromen-4-ylidene)hydroxylamine (PubChem CID 88720010) has the molecular formula C9H8BrNOS and a molecular weight of 258.14 g/mol. Its IUPAC name is (NE)-N-(6-bromo-2,3-dihydrothiochromen-4-ylidene)hydroxylamine.

Molecular Properties

Compound Name(NE)-N-(6-bromo-2,3-dihydrothiochromen-4-ylidene)hydroxylamine
PubChem CID88720010
Molecular FormulaC9H8BrNOS
Molecular Weight258.14 g/mol
Exact Mass256.95
IUPAC Name(NE)-N-(6-bromo-2,3-dihydrothiochromen-4-ylidene)hydroxylamine
SMILESO/N=C1\CCSc2ccc(Br)cc21
InChIInChI=1S/C9H8BrNOS/c10-6-1-2-9-7(5-6)8(11-12)3-4-13-9/h1-2,5,12H,3-4H2/b11-8+
InChIKeyUEHZHZJNVRTLMC-DHZHZOJOSA-N
XLogP3.12
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.14
LogP ≤ 53.12
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-(6-bromo-2,3-dihydrothiochromen-4-ylidene)hydroxylamine?
The IUPAC name of (NE)-N-(6-bromo-2,3-dihydrothiochromen-4-ylidene)hydroxylamine (CID 88720010) is (NE)-N-(6-bromo-2,3-dihydrothiochromen-4-ylidene)hydroxylamine.
What is the SMILES notation for (NE)-N-(6-bromo-2,3-dihydrothiochromen-4-ylidene)hydroxylamine?
The canonical SMILES for (NE)-N-(6-bromo-2,3-dihydrothiochromen-4-ylidene)hydroxylamine is O/N=C1\CCSc2ccc(Br)cc21.
What is the InChIKey of (NE)-N-(6-bromo-2,3-dihydrothiochromen-4-ylidene)hydroxylamine?
The InChIKey is UEHZHZJNVRTLMC-DHZHZOJOSA-N. The full InChI is InChI=1S/C9H8BrNOS/c10-6-1-2-9-7(5-6)8(11-12)3-4-13-9/h1-2,5,12H,3-4H2/b11-8+.
What are the key properties of (NE)-N-(6-bromo-2,3-dihydrothiochromen-4-ylidene)hydroxylamine?
(NE)-N-(6-bromo-2,3-dihydrothiochromen-4-ylidene)hydroxylamine has a molecular weight of 258.14 g/mol, XLogP of 3.12, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(6-bromo-2,3-dihydrothiochromen-4-ylidene)hydroxylamine is sourced from PubChem (CID 88720010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).