(NE)-N-[[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]methylidene]hydroxylamine

C9H9F3N2OS — CID 137170132

IUPAC(NE)-N-[[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]methylidene]hydroxylamine
SMILESCCSc1cc(C(F)(F)F)cnc1/C=N/O
InChIInChI=1S/C9H9F3N2OS/c1-2-16-8-3-6(9(10,11)12)4-13-7(8)5-14-15/h3-5,15H,2H2,1H3/b14-5+
InChIKeyICARSZQBHRRHSV-LHHJGKSTSA-N
MW250.24 g/mol
LogP3.02
Rot. Bonds3

About (NE)-N-[[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]methylidene]hydroxylamine

(NE)-N-[[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]methylidene]hydroxylamine (PubChem CID 137170132) has the molecular formula C9H9F3N2OS and a molecular weight of 250.24 g/mol. Its IUPAC name is (NE)-N-[[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]methylidene]hydroxylamine
PubChem CID137170132
Molecular FormulaC9H9F3N2OS
Molecular Weight250.24 g/mol
Exact Mass250.04
IUPAC Name(NE)-N-[[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]methylidene]hydroxylamine
SMILESCCSc1cc(C(F)(F)F)cnc1/C=N/O
InChIInChI=1S/C9H9F3N2OS/c1-2-16-8-3-6(9(10,11)12)4-13-7(8)5-14-15/h3-5,15H,2H2,1H3/b14-5+
InChIKeyICARSZQBHRRHSV-LHHJGKSTSA-N
XLogP3.02
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]methylidene]hydroxylamine (CID 137170132) is (NE)-N-[[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]methylidene]hydroxylamine is CCSc1cc(C(F)(F)F)cnc1/C=N/O.
What is the InChIKey of (NE)-N-[[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]methylidene]hydroxylamine?
The InChIKey is ICARSZQBHRRHSV-LHHJGKSTSA-N. The full InChI is InChI=1S/C9H9F3N2OS/c1-2-16-8-3-6(9(10,11)12)4-13-7(8)5-14-15/h3-5,15H,2H2,1H3/b14-5+.
What are the key properties of (NE)-N-[[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]methylidene]hydroxylamine?
(NE)-N-[[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]methylidene]hydroxylamine has a molecular weight of 250.24 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]methylidene]hydroxylamine is sourced from PubChem (CID 137170132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).