N-[1-(2,3,5-trifluoro-4-methoxy-6-sulfanylphenyl)ethylidene]hydroxylamine

C9H8F3NO2S — CID 174559775

IUPACN-[1-(2,3,5-trifluoro-4-methoxy-6-sulfanylphenyl)ethylidene]hydroxylamine
SMILESCOc1c(F)c(F)c(C(C)=NO)c(S)c1F
InChIInChI=1S/C9H8F3NO2S/c1-3(13-14)4-5(10)6(11)8(15-2)7(12)9(4)16/h14,16H,1-2H3
InChIKeyQZHAOCPLPGBIJC-UHFFFAOYSA-N
MW251.23 g/mol
LogP2.60
Rot. Bonds2

About N-[1-(2,3,5-trifluoro-4-methoxy-6-sulfanylphenyl)ethylidene]hydroxylamine

N-[1-(2,3,5-trifluoro-4-methoxy-6-sulfanylphenyl)ethylidene]hydroxylamine (PubChem CID 174559775) has the molecular formula C9H8F3NO2S and a molecular weight of 251.23 g/mol. Its IUPAC name is N-[1-(2,3,5-trifluoro-4-methoxy-6-sulfanylphenyl)ethylidene]hydroxylamine.

Molecular Properties

Compound NameN-[1-(2,3,5-trifluoro-4-methoxy-6-sulfanylphenyl)ethylidene]hydroxylamine
PubChem CID174559775
Molecular FormulaC9H8F3NO2S
Molecular Weight251.23 g/mol
Exact Mass251.02
IUPAC NameN-[1-(2,3,5-trifluoro-4-methoxy-6-sulfanylphenyl)ethylidene]hydroxylamine
SMILESCOc1c(F)c(F)c(C(C)=NO)c(S)c1F
InChIInChI=1S/C9H8F3NO2S/c1-3(13-14)4-5(10)6(11)8(15-2)7(12)9(4)16/h14,16H,1-2H3
InChIKeyQZHAOCPLPGBIJC-UHFFFAOYSA-N
XLogP2.60
TPSA41.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3,5-trifluoro-4-methoxy-6-sulfanylphenyl)ethylidene]hydroxylamine?
The IUPAC name of N-[1-(2,3,5-trifluoro-4-methoxy-6-sulfanylphenyl)ethylidene]hydroxylamine (CID 174559775) is N-[1-(2,3,5-trifluoro-4-methoxy-6-sulfanylphenyl)ethylidene]hydroxylamine.
What is the SMILES notation for N-[1-(2,3,5-trifluoro-4-methoxy-6-sulfanylphenyl)ethylidene]hydroxylamine?
The canonical SMILES for N-[1-(2,3,5-trifluoro-4-methoxy-6-sulfanylphenyl)ethylidene]hydroxylamine is COc1c(F)c(F)c(C(C)=NO)c(S)c1F.
What is the InChIKey of N-[1-(2,3,5-trifluoro-4-methoxy-6-sulfanylphenyl)ethylidene]hydroxylamine?
The InChIKey is QZHAOCPLPGBIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2S/c1-3(13-14)4-5(10)6(11)8(15-2)7(12)9(4)16/h14,16H,1-2H3.
What are the key properties of N-[1-(2,3,5-trifluoro-4-methoxy-6-sulfanylphenyl)ethylidene]hydroxylamine?
N-[1-(2,3,5-trifluoro-4-methoxy-6-sulfanylphenyl)ethylidene]hydroxylamine has a molecular weight of 251.23 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3,5-trifluoro-4-methoxy-6-sulfanylphenyl)ethylidene]hydroxylamine is sourced from PubChem (CID 174559775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).