(NE)-N-[(4-chloro-2H-thiochromen-3-yl)methylidene]hydroxylamine

C10H8ClNOS — CID 89253594

IUPAC(NE)-N-[(4-chloro-2H-thiochromen-3-yl)methylidene]hydroxylamine
SMILESO/N=C/C1=C(Cl)c2ccccc2SC1
InChIInChI=1S/C10H8ClNOS/c11-10-7(5-12-13)6-14-9-4-2-1-3-8(9)10/h1-5,13H,6H2/b12-5+
InChIKeyAISMGVOUKZIVNT-LFYBBSHMSA-N
MW225.70 g/mol
LogP3.20
Rot. Bonds1

About (NE)-N-[(4-chloro-2H-thiochromen-3-yl)methylidene]hydroxylamine

(NE)-N-[(4-chloro-2H-thiochromen-3-yl)methylidene]hydroxylamine (PubChem CID 89253594) has the molecular formula C10H8ClNOS and a molecular weight of 225.70 g/mol. Its IUPAC name is (NE)-N-[(4-chloro-2H-thiochromen-3-yl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(4-chloro-2H-thiochromen-3-yl)methylidene]hydroxylamine
PubChem CID89253594
Molecular FormulaC10H8ClNOS
Molecular Weight225.70 g/mol
Exact Mass225.00
IUPAC Name(NE)-N-[(4-chloro-2H-thiochromen-3-yl)methylidene]hydroxylamine
SMILESO/N=C/C1=C(Cl)c2ccccc2SC1
InChIInChI=1S/C10H8ClNOS/c11-10-7(5-12-13)6-14-9-4-2-1-3-8(9)10/h1-5,13H,6H2/b12-5+
InChIKeyAISMGVOUKZIVNT-LFYBBSHMSA-N
XLogP3.20
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.70
LogP ≤ 53.20
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-[(4-chloro-2H-thiochromen-3-yl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(4-chloro-2H-thiochromen-3-yl)methylidene]hydroxylamine (CID 89253594) is (NE)-N-[(4-chloro-2H-thiochromen-3-yl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(4-chloro-2H-thiochromen-3-yl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(4-chloro-2H-thiochromen-3-yl)methylidene]hydroxylamine is O/N=C/C1=C(Cl)c2ccccc2SC1.
What is the InChIKey of (NE)-N-[(4-chloro-2H-thiochromen-3-yl)methylidene]hydroxylamine?
The InChIKey is AISMGVOUKZIVNT-LFYBBSHMSA-N. The full InChI is InChI=1S/C10H8ClNOS/c11-10-7(5-12-13)6-14-9-4-2-1-3-8(9)10/h1-5,13H,6H2/b12-5+.
What are the key properties of (NE)-N-[(4-chloro-2H-thiochromen-3-yl)methylidene]hydroxylamine?
(NE)-N-[(4-chloro-2H-thiochromen-3-yl)methylidene]hydroxylamine has a molecular weight of 225.70 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(4-chloro-2H-thiochromen-3-yl)methylidene]hydroxylamine is sourced from PubChem (CID 89253594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).