5-amino-3-(3,5-dichloro-4-fluorophenyl)sulfanyl-2,7-dioxabicyclo[4.2.0]octan-4-ol

C12H12Cl2FNO3S — CID 155462876

IUPAC5-amino-3-(3,5-dichloro-4-fluorophenyl)sulfanyl-2,7-dioxabicyclo[4.2.0]octan-4-ol
SMILESNC1C(O)C(Sc2cc(Cl)c(F)c(Cl)c2)OC2COC21
InChIInChI=1S/C12H12Cl2FNO3S/c13-5-1-4(2-6(14)8(5)15)20-12-10(17)9(16)11-7(19-12)3-18-11/h1-2,7,9-12,17H,3,16H2
InChIKeyNNNQKPASNDZADR-UHFFFAOYSA-N
MW340.20 g/mol
LogP2.04
Rot. Bonds2

About 5-amino-3-(3,5-dichloro-4-fluorophenyl)sulfanyl-2,7-dioxabicyclo[4.2.0]octan-4-ol

5-amino-3-(3,5-dichloro-4-fluorophenyl)sulfanyl-2,7-dioxabicyclo[4.2.0]octan-4-ol (PubChem CID 155462876) has the molecular formula C12H12Cl2FNO3S and a molecular weight of 340.20 g/mol. Its IUPAC name is 5-amino-3-(3,5-dichloro-4-fluorophenyl)sulfanyl-2,7-dioxabicyclo[4.2.0]octan-4-ol.

Molecular Properties

Compound Name5-amino-3-(3,5-dichloro-4-fluorophenyl)sulfanyl-2,7-dioxabicyclo[4.2.0]octan-4-ol
PubChem CID155462876
Molecular FormulaC12H12Cl2FNO3S
Molecular Weight340.20 g/mol
Exact Mass338.99
IUPAC Name5-amino-3-(3,5-dichloro-4-fluorophenyl)sulfanyl-2,7-dioxabicyclo[4.2.0]octan-4-ol
SMILESNC1C(O)C(Sc2cc(Cl)c(F)c(Cl)c2)OC2COC21
InChIInChI=1S/C12H12Cl2FNO3S/c13-5-1-4(2-6(14)8(5)15)20-12-10(17)9(16)11-7(19-12)3-18-11/h1-2,7,9-12,17H,3,16H2
InChIKeyNNNQKPASNDZADR-UHFFFAOYSA-N
XLogP2.04
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.20
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(3,5-dichloro-4-fluorophenyl)sulfanyl-2,7-dioxabicyclo[4.2.0]octan-4-ol?
The IUPAC name of 5-amino-3-(3,5-dichloro-4-fluorophenyl)sulfanyl-2,7-dioxabicyclo[4.2.0]octan-4-ol (CID 155462876) is 5-amino-3-(3,5-dichloro-4-fluorophenyl)sulfanyl-2,7-dioxabicyclo[4.2.0]octan-4-ol.
What is the SMILES notation for 5-amino-3-(3,5-dichloro-4-fluorophenyl)sulfanyl-2,7-dioxabicyclo[4.2.0]octan-4-ol?
The canonical SMILES for 5-amino-3-(3,5-dichloro-4-fluorophenyl)sulfanyl-2,7-dioxabicyclo[4.2.0]octan-4-ol is NC1C(O)C(Sc2cc(Cl)c(F)c(Cl)c2)OC2COC21.
What is the InChIKey of 5-amino-3-(3,5-dichloro-4-fluorophenyl)sulfanyl-2,7-dioxabicyclo[4.2.0]octan-4-ol?
The InChIKey is NNNQKPASNDZADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2FNO3S/c13-5-1-4(2-6(14)8(5)15)20-12-10(17)9(16)11-7(19-12)3-18-11/h1-2,7,9-12,17H,3,16H2.
What are the key properties of 5-amino-3-(3,5-dichloro-4-fluorophenyl)sulfanyl-2,7-dioxabicyclo[4.2.0]octan-4-ol?
5-amino-3-(3,5-dichloro-4-fluorophenyl)sulfanyl-2,7-dioxabicyclo[4.2.0]octan-4-ol has a molecular weight of 340.20 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(3,5-dichloro-4-fluorophenyl)sulfanyl-2,7-dioxabicyclo[4.2.0]octan-4-ol is sourced from PubChem (CID 155462876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).