[3-(3-methyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-5-yl] thiohypofluorite

C18H15Cl3FNOS2 — CID 146589987

IUPAC[3-(3-methyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-5-yl] thiohypofluorite
SMILESCc1sc(C2=NOC(SF)(c3cc(Cl)c(Cl)c(Cl)c3)C2)c2c1CCCC2
InChIInChI=1S/C18H15Cl3FNOS2/c1-9-11-4-2-3-5-12(11)17(25-9)15-8-18(26-22,24-23-15)10-6-13(19)16(21)14(20)7-10/h6-7H,2-5,8H2,1H3
InChIKeyOETBOKWXCBJWDK-UHFFFAOYSA-N
MW450.82 g/mol
LogP7.49
Rot. Bonds3

About [3-(3-methyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-5-yl] thiohypofluorite

[3-(3-methyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-5-yl] thiohypofluorite (PubChem CID 146589987) has the molecular formula C18H15Cl3FNOS2 and a molecular weight of 450.82 g/mol. Its IUPAC name is [3-(3-methyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-5-yl] thiohypofluorite.

Molecular Properties

Compound Name[3-(3-methyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-5-yl] thiohypofluorite
PubChem CID146589987
Molecular FormulaC18H15Cl3FNOS2
Molecular Weight450.82 g/mol
Exact Mass448.96
IUPAC Name[3-(3-methyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-5-yl] thiohypofluorite
SMILESCc1sc(C2=NOC(SF)(c3cc(Cl)c(Cl)c(Cl)c3)C2)c2c1CCCC2
InChIInChI=1S/C18H15Cl3FNOS2/c1-9-11-4-2-3-5-12(11)17(25-9)15-8-18(26-22,24-23-15)10-6-13(19)16(21)14(20)7-10/h6-7H,2-5,8H2,1H3
InChIKeyOETBOKWXCBJWDK-UHFFFAOYSA-N
XLogP7.49
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.82
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [3-(3-methyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-5-yl] thiohypofluorite?
The IUPAC name of [3-(3-methyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-5-yl] thiohypofluorite (CID 146589987) is [3-(3-methyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-5-yl] thiohypofluorite.
What is the SMILES notation for [3-(3-methyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-5-yl] thiohypofluorite?
The canonical SMILES for [3-(3-methyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-5-yl] thiohypofluorite is Cc1sc(C2=NOC(SF)(c3cc(Cl)c(Cl)c(Cl)c3)C2)c2c1CCCC2.
What is the InChIKey of [3-(3-methyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-5-yl] thiohypofluorite?
The InChIKey is OETBOKWXCBJWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl3FNOS2/c1-9-11-4-2-3-5-12(11)17(25-9)15-8-18(26-22,24-23-15)10-6-13(19)16(21)14(20)7-10/h6-7H,2-5,8H2,1H3.
What are the key properties of [3-(3-methyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-5-yl] thiohypofluorite?
[3-(3-methyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-5-yl] thiohypofluorite has a molecular weight of 450.82 g/mol, XLogP of 7.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-5-yl] thiohypofluorite is sourced from PubChem (CID 146589987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).