(NE)-N-(3,4-dihydro-2H-1-benzothiepin-5-ylidene)hydroxylamine

C10H11NOS — CID 5400234

IUPAC(NE)-N-(3,4-dihydro-2H-1-benzothiepin-5-ylidene)hydroxylamine
SMILESO/N=C1\CCCSc2ccccc21
InChIInChI=1S/C10H11NOS/c12-11-9-5-3-7-13-10-6-2-1-4-8(9)10/h1-2,4,6,12H,3,5,7H2/b11-9+
InChIKeyVFJJDUKSHZJVKP-PKNBQFBNSA-N
MW193.27 g/mol
LogP2.75
Rot. Bonds

About (NE)-N-(3,4-dihydro-2H-1-benzothiepin-5-ylidene)hydroxylamine

(NE)-N-(3,4-dihydro-2H-1-benzothiepin-5-ylidene)hydroxylamine (PubChem CID 5400234) has the molecular formula C10H11NOS and a molecular weight of 193.27 g/mol. Its IUPAC name is (NE)-N-(3,4-dihydro-2H-1-benzothiepin-5-ylidene)hydroxylamine.

Molecular Properties

Compound Name(NE)-N-(3,4-dihydro-2H-1-benzothiepin-5-ylidene)hydroxylamine
PubChem CID5400234
Molecular FormulaC10H11NOS
Molecular Weight193.27 g/mol
Exact Mass193.06
IUPAC Name(NE)-N-(3,4-dihydro-2H-1-benzothiepin-5-ylidene)hydroxylamine
SMILESO/N=C1\CCCSc2ccccc21
InChIInChI=1S/C10H11NOS/c12-11-9-5-3-7-13-10-6-2-1-4-8(9)10/h1-2,4,6,12H,3,5,7H2/b11-9+
InChIKeyVFJJDUKSHZJVKP-PKNBQFBNSA-N
XLogP2.75
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 52.75
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-(3,4-dihydro-2H-1-benzothiepin-5-ylidene)hydroxylamine?
The IUPAC name of (NE)-N-(3,4-dihydro-2H-1-benzothiepin-5-ylidene)hydroxylamine (CID 5400234) is (NE)-N-(3,4-dihydro-2H-1-benzothiepin-5-ylidene)hydroxylamine.
What is the SMILES notation for (NE)-N-(3,4-dihydro-2H-1-benzothiepin-5-ylidene)hydroxylamine?
The canonical SMILES for (NE)-N-(3,4-dihydro-2H-1-benzothiepin-5-ylidene)hydroxylamine is O/N=C1\CCCSc2ccccc21.
What is the InChIKey of (NE)-N-(3,4-dihydro-2H-1-benzothiepin-5-ylidene)hydroxylamine?
The InChIKey is VFJJDUKSHZJVKP-PKNBQFBNSA-N. The full InChI is InChI=1S/C10H11NOS/c12-11-9-5-3-7-13-10-6-2-1-4-8(9)10/h1-2,4,6,12H,3,5,7H2/b11-9+.
What are the key properties of (NE)-N-(3,4-dihydro-2H-1-benzothiepin-5-ylidene)hydroxylamine?
(NE)-N-(3,4-dihydro-2H-1-benzothiepin-5-ylidene)hydroxylamine has a molecular weight of 193.27 g/mol, XLogP of 2.75, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(3,4-dihydro-2H-1-benzothiepin-5-ylidene)hydroxylamine is sourced from PubChem (CID 5400234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).