ethane;1-methylsulfanyl-3-(trifluoromethyl)benzene;S-(oxan-4-yl)thiohydroxylamine

C15H24F3NOS2 — CID 144850719

IUPACethane;1-methylsulfanyl-3-(trifluoromethyl)benzene;S-(oxan-4-yl)thiohydroxylamine
SMILESCC.CSc1cccc(C(F)(F)F)c1.NSC1CCOCC1
InChIInChI=1S/C8H7F3S.C5H11NOS.C2H6/c1-12-7-4-2-3-6(5-7)8(9,10)11;6-8-5-1-3-7-4-2-5;1-2/h2-5H,1H3;5H,1-4,6H2;1-2H3
InChIKeyOTRQTJHTYXPESN-UHFFFAOYSA-N
MW355.49 g/mol
LogP5.23
Rot. Bonds2

About ethane;1-methylsulfanyl-3-(trifluoromethyl)benzene;S-(oxan-4-yl)thiohydroxylamine

ethane;1-methylsulfanyl-3-(trifluoromethyl)benzene;S-(oxan-4-yl)thiohydroxylamine (PubChem CID 144850719) has the molecular formula C15H24F3NOS2 and a molecular weight of 355.49 g/mol. Its IUPAC name is ethane;1-methylsulfanyl-3-(trifluoromethyl)benzene;S-(oxan-4-yl)thiohydroxylamine.

Molecular Properties

Compound Nameethane;1-methylsulfanyl-3-(trifluoromethyl)benzene;S-(oxan-4-yl)thiohydroxylamine
PubChem CID144850719
Molecular FormulaC15H24F3NOS2
Molecular Weight355.49 g/mol
Exact Mass355.13
IUPAC Nameethane;1-methylsulfanyl-3-(trifluoromethyl)benzene;S-(oxan-4-yl)thiohydroxylamine
SMILESCC.CSc1cccc(C(F)(F)F)c1.NSC1CCOCC1
InChIInChI=1S/C8H7F3S.C5H11NOS.C2H6/c1-12-7-4-2-3-6(5-7)8(9,10)11;6-8-5-1-3-7-4-2-5;1-2/h2-5H,1H3;5H,1-4,6H2;1-2H3
InChIKeyOTRQTJHTYXPESN-UHFFFAOYSA-N
XLogP5.23
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.49
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;1-methylsulfanyl-3-(trifluoromethyl)benzene;S-(oxan-4-yl)thiohydroxylamine?
The IUPAC name of ethane;1-methylsulfanyl-3-(trifluoromethyl)benzene;S-(oxan-4-yl)thiohydroxylamine (CID 144850719) is ethane;1-methylsulfanyl-3-(trifluoromethyl)benzene;S-(oxan-4-yl)thiohydroxylamine.
What is the SMILES notation for ethane;1-methylsulfanyl-3-(trifluoromethyl)benzene;S-(oxan-4-yl)thiohydroxylamine?
The canonical SMILES for ethane;1-methylsulfanyl-3-(trifluoromethyl)benzene;S-(oxan-4-yl)thiohydroxylamine is CC.CSc1cccc(C(F)(F)F)c1.NSC1CCOCC1.
What is the InChIKey of ethane;1-methylsulfanyl-3-(trifluoromethyl)benzene;S-(oxan-4-yl)thiohydroxylamine?
The InChIKey is OTRQTJHTYXPESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3S.C5H11NOS.C2H6/c1-12-7-4-2-3-6(5-7)8(9,10)11;6-8-5-1-3-7-4-2-5;1-2/h2-5H,1H3;5H,1-4,6H2;1-2H3.
What are the key properties of ethane;1-methylsulfanyl-3-(trifluoromethyl)benzene;S-(oxan-4-yl)thiohydroxylamine?
ethane;1-methylsulfanyl-3-(trifluoromethyl)benzene;S-(oxan-4-yl)thiohydroxylamine has a molecular weight of 355.49 g/mol, XLogP of 5.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methylsulfanyl-3-(trifluoromethyl)benzene;S-(oxan-4-yl)thiohydroxylamine is sourced from PubChem (CID 144850719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).