4-(2-fluoro-6-methoxyphenyl)-3,11λ6-dithia-5-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene 11,11-dioxide

C15H14FNO3S2 — CID 167869303

IUPAC4-(2-fluoro-6-methoxyphenyl)-3,11λ6-dithia-5-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene 11,11-dioxide
SMILESCOc1cccc(F)c1-c1nc2c(s1)C1CCC(C2)S1(=O)=O
InChIInChI=1S/C15H14FNO3S2/c1-20-11-4-2-3-9(16)13(11)15-17-10-7-8-5-6-12(14(10)21-15)22(8,18)19/h2-4,8,12H,5-7H2,1H3
InChIKeyBCJFJRVRZFWWSI-UHFFFAOYSA-N
MW339.41 g/mol
LogP3.13
Rot. Bonds2

About 4-(2-fluoro-6-methoxyphenyl)-3,11λ6-dithia-5-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene 11,11-dioxide

4-(2-fluoro-6-methoxyphenyl)-3,11λ6-dithia-5-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene 11,11-dioxide (PubChem CID 167869303) has the molecular formula C15H14FNO3S2 and a molecular weight of 339.41 g/mol. Its IUPAC name is 4-(2-fluoro-6-methoxyphenyl)-3,11λ6-dithia-5-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene 11,11-dioxide.

Molecular Properties

Compound Name4-(2-fluoro-6-methoxyphenyl)-3,11λ6-dithia-5-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene 11,11-dioxide
PubChem CID167869303
Molecular FormulaC15H14FNO3S2
Molecular Weight339.41 g/mol
Exact Mass339.04
IUPAC Name4-(2-fluoro-6-methoxyphenyl)-3,11λ6-dithia-5-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene 11,11-dioxide
SMILESCOc1cccc(F)c1-c1nc2c(s1)C1CCC(C2)S1(=O)=O
InChIInChI=1S/C15H14FNO3S2/c1-20-11-4-2-3-9(16)13(11)15-17-10-7-8-5-6-12(14(10)21-15)22(8,18)19/h2-4,8,12H,5-7H2,1H3
InChIKeyBCJFJRVRZFWWSI-UHFFFAOYSA-N
XLogP3.13
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-6-methoxyphenyl)-3,11λ6-dithia-5-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene 11,11-dioxide?
The IUPAC name of 4-(2-fluoro-6-methoxyphenyl)-3,11λ6-dithia-5-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene 11,11-dioxide (CID 167869303) is 4-(2-fluoro-6-methoxyphenyl)-3,11λ6-dithia-5-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene 11,11-dioxide.
What is the SMILES notation for 4-(2-fluoro-6-methoxyphenyl)-3,11λ6-dithia-5-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene 11,11-dioxide?
The canonical SMILES for 4-(2-fluoro-6-methoxyphenyl)-3,11λ6-dithia-5-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene 11,11-dioxide is COc1cccc(F)c1-c1nc2c(s1)C1CCC(C2)S1(=O)=O.
What is the InChIKey of 4-(2-fluoro-6-methoxyphenyl)-3,11λ6-dithia-5-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene 11,11-dioxide?
The InChIKey is BCJFJRVRZFWWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO3S2/c1-20-11-4-2-3-9(16)13(11)15-17-10-7-8-5-6-12(14(10)21-15)22(8,18)19/h2-4,8,12H,5-7H2,1H3.
What are the key properties of 4-(2-fluoro-6-methoxyphenyl)-3,11λ6-dithia-5-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene 11,11-dioxide?
4-(2-fluoro-6-methoxyphenyl)-3,11λ6-dithia-5-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene 11,11-dioxide has a molecular weight of 339.41 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-6-methoxyphenyl)-3,11λ6-dithia-5-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene 11,11-dioxide is sourced from PubChem (CID 167869303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).