CID 144796268

C20H22ClF4NO2S2 — CID 144796268

IUPAC—
SMILESCC.CC1(C)COc2c1cc(C1(C(F)(F)F)CO1)nc2-c1ccc(F)c(Cl)c1.SS
InChIInChI=1S/C18H14ClF4NO2.C2H6.H2S2/c1-16(2)7-25-15-10(16)6-13(17(8-26-17)18(21,22)23)24-14(15)9-3-4-12(20)11(19)5-9;2*1-2/h3-6H,7-8H2,1-2H3;1-2H3;1-2H
InChIKeyYXRUXRCSANCARS-UHFFFAOYSA-N
MW483.98 g/mol
LogP6.79
Rot. Bonds2

About CID 144796268

CID 144796268 (PubChem CID 144796268) has the molecular formula C20H22ClF4NO2S2 and a molecular weight of 483.98 g/mol.

Molecular Properties

Compound NameCID 144796268
PubChem CID144796268
Molecular FormulaC20H22ClF4NO2S2
Molecular Weight483.98 g/mol
Exact Mass483.07
IUPAC Name—
SMILESCC.CC1(C)COc2c1cc(C1(C(F)(F)F)CO1)nc2-c1ccc(F)c(Cl)c1.SS
InChIInChI=1S/C18H14ClF4NO2.C2H6.H2S2/c1-16(2)7-25-15-10(16)6-13(17(8-26-17)18(21,22)23)24-14(15)9-3-4-12(20)11(19)5-9;2*1-2/h3-6H,7-8H2,1-2H3;1-2H3;1-2H
InChIKeyYXRUXRCSANCARS-UHFFFAOYSA-N
XLogP6.79
TPSA34.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.98
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 144796268?
The IUPAC name of CID 144796268 (CID 144796268) is not available.
What is the SMILES notation for CID 144796268?
The canonical SMILES for CID 144796268 is CC.CC1(C)COc2c1cc(C1(C(F)(F)F)CO1)nc2-c1ccc(F)c(Cl)c1.SS.
What is the InChIKey of CID 144796268?
The InChIKey is YXRUXRCSANCARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF4NO2.C2H6.H2S2/c1-16(2)7-25-15-10(16)6-13(17(8-26-17)18(21,22)23)24-14(15)9-3-4-12(20)11(19)5-9;2*1-2/h3-6H,7-8H2,1-2H3;1-2H3;1-2H.
What are the key properties of CID 144796268?
CID 144796268 has a molecular weight of 483.98 g/mol, XLogP of 6.79, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 144796268 is sourced from PubChem (CID 144796268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).