ethane;[4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxopropane-2-sulfinate

C18H27F3N2O4S3 — CID 91501962

IUPACethane;[4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxopropane-2-sulfinate
SMILESCC.CC(C)(C(=O)NO)S(=O)ON1CCC(Sc2ccc(SC(F)(F)F)cc2)CC1
InChIInChI=1S/C16H21F3N2O4S3.C2H6/c1-15(2,14(22)20-23)28(24)25-21-9-7-12(8-10-21)26-11-3-5-13(6-4-11)27-16(17,18)19;1-2/h3-6,12,23H,7-10H2,1-2H3,(H,20,22);1-2H3
InChIKeyCAISELQDRXUYDK-UHFFFAOYSA-N
MW488.62 g/mol
LogP4.76
Rot. Bonds7

About ethane;[4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxopropane-2-sulfinate

ethane;[4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxopropane-2-sulfinate (PubChem CID 91501962) has the molecular formula C18H27F3N2O4S3 and a molecular weight of 488.62 g/mol. Its IUPAC name is ethane;[4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxopropane-2-sulfinate.

Molecular Properties

Compound Nameethane;[4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxopropane-2-sulfinate
PubChem CID91501962
Molecular FormulaC18H27F3N2O4S3
Molecular Weight488.62 g/mol
Exact Mass488.11
IUPAC Nameethane;[4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxopropane-2-sulfinate
SMILESCC.CC(C)(C(=O)NO)S(=O)ON1CCC(Sc2ccc(SC(F)(F)F)cc2)CC1
InChIInChI=1S/C16H21F3N2O4S3.C2H6/c1-15(2,14(22)20-23)28(24)25-21-9-7-12(8-10-21)26-11-3-5-13(6-4-11)27-16(17,18)19;1-2/h3-6,12,23H,7-10H2,1-2H3,(H,20,22);1-2H3
InChIKeyCAISELQDRXUYDK-UHFFFAOYSA-N
XLogP4.76
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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 ethane;[4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxopropane-2-sulfinate?
The IUPAC name of ethane;[4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxopropane-2-sulfinate (CID 91501962) is ethane;[4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxopropane-2-sulfinate.
What is the SMILES notation for ethane;[4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxopropane-2-sulfinate?
The canonical SMILES for ethane;[4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxopropane-2-sulfinate is CC.CC(C)(C(=O)NO)S(=O)ON1CCC(Sc2ccc(SC(F)(F)F)cc2)CC1.
What is the InChIKey of ethane;[4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxopropane-2-sulfinate?
The InChIKey is CAISELQDRXUYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O4S3.C2H6/c1-15(2,14(22)20-23)28(24)25-21-9-7-12(8-10-21)26-11-3-5-13(6-4-11)27-16(17,18)19;1-2/h3-6,12,23H,7-10H2,1-2H3,(H,20,22);1-2H3.
What are the key properties of ethane;[4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxopropane-2-sulfinate?
ethane;[4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxopropane-2-sulfinate has a molecular weight of 488.62 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidin-1-yl] 1-(hydroxyamino)-2-methyl-1-oxopropane-2-sulfinate is sourced from PubChem (CID 91501962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).