N-[(3-chloro-1-benzothiophen-2-yl)methylidene]hydroxylamine

C9H6ClNOS — CID 1489812

IUPACN-[(3-chloro-1-benzothiophen-2-yl)methylidene]hydroxylamine
SMILESON=Cc1sc2ccccc2c1Cl
InChIInChI=1S/C9H6ClNOS/c10-9-6-3-1-2-4-7(6)13-8(9)5-11-12/h1-5,12H
InChIKeyKSSLVPQWNVMGLB-UHFFFAOYSA-N
MW211.67 g/mol
LogP3.36
Rot. Bonds1

About N-[(3-chloro-1-benzothiophen-2-yl)methylidene]hydroxylamine

N-[(3-chloro-1-benzothiophen-2-yl)methylidene]hydroxylamine (PubChem CID 1489812) has the molecular formula C9H6ClNOS and a molecular weight of 211.67 g/mol. Its IUPAC name is N-[(3-chloro-1-benzothiophen-2-yl)methylidene]hydroxylamine.

Molecular Properties

Compound NameN-[(3-chloro-1-benzothiophen-2-yl)methylidene]hydroxylamine
PubChem CID1489812
Molecular FormulaC9H6ClNOS
Molecular Weight211.67 g/mol
Exact Mass210.99
IUPAC NameN-[(3-chloro-1-benzothiophen-2-yl)methylidene]hydroxylamine
SMILESON=Cc1sc2ccccc2c1Cl
InChIInChI=1S/C9H6ClNOS/c10-9-6-3-1-2-4-7(6)13-8(9)5-11-12/h1-5,12H
InChIKeyKSSLVPQWNVMGLB-UHFFFAOYSA-N
XLogP3.36
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.67
LogP ≤ 53.36
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 N-[(3-chloro-1-benzothiophen-2-yl)methylidene]hydroxylamine?
The IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methylidene]hydroxylamine (CID 1489812) is N-[(3-chloro-1-benzothiophen-2-yl)methylidene]hydroxylamine.
What is the SMILES notation for N-[(3-chloro-1-benzothiophen-2-yl)methylidene]hydroxylamine?
The canonical SMILES for N-[(3-chloro-1-benzothiophen-2-yl)methylidene]hydroxylamine is ON=Cc1sc2ccccc2c1Cl.
What is the InChIKey of N-[(3-chloro-1-benzothiophen-2-yl)methylidene]hydroxylamine?
The InChIKey is KSSLVPQWNVMGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNOS/c10-9-6-3-1-2-4-7(6)13-8(9)5-11-12/h1-5,12H.
What are the key properties of N-[(3-chloro-1-benzothiophen-2-yl)methylidene]hydroxylamine?
N-[(3-chloro-1-benzothiophen-2-yl)methylidene]hydroxylamine has a molecular weight of 211.67 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-1-benzothiophen-2-yl)methylidene]hydroxylamine is sourced from PubChem (CID 1489812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).