methyl 5-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-5-methoxycyclohexa-1,3-diene-1-carboxylate

C16H16BrFO3S — CID 67107753

IUPACmethyl 5-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-5-methoxycyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=C(CSc2ccc(F)cc2)C=CC(Br)(OC)C1
InChIInChI=1S/C16H16BrFO3S/c1-20-15(19)14-9-16(17,21-2)8-7-11(14)10-22-13-5-3-12(18)4-6-13/h3-8H,9-10H2,1-2H3
InChIKeyYOIUORVCJKUDAE-UHFFFAOYSA-N
MW387.27 g/mol
LogP4.08
Rot. Bonds5

About methyl 5-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-5-methoxycyclohexa-1,3-diene-1-carboxylate

methyl 5-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-5-methoxycyclohexa-1,3-diene-1-carboxylate (PubChem CID 67107753) has the molecular formula C16H16BrFO3S and a molecular weight of 387.27 g/mol. Its IUPAC name is methyl 5-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-5-methoxycyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-5-methoxycyclohexa-1,3-diene-1-carboxylate
PubChem CID67107753
Molecular FormulaC16H16BrFO3S
Molecular Weight387.27 g/mol
Exact Mass386.00
IUPAC Namemethyl 5-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-5-methoxycyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=C(CSc2ccc(F)cc2)C=CC(Br)(OC)C1
InChIInChI=1S/C16H16BrFO3S/c1-20-15(19)14-9-16(17,21-2)8-7-11(14)10-22-13-5-3-12(18)4-6-13/h3-8H,9-10H2,1-2H3
InChIKeyYOIUORVCJKUDAE-UHFFFAOYSA-N
XLogP4.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.27
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-5-methoxycyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 5-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-5-methoxycyclohexa-1,3-diene-1-carboxylate (CID 67107753) is methyl 5-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-5-methoxycyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-5-methoxycyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 5-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-5-methoxycyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=C(CSc2ccc(F)cc2)C=CC(Br)(OC)C1.
What is the InChIKey of methyl 5-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-5-methoxycyclohexa-1,3-diene-1-carboxylate?
The InChIKey is YOIUORVCJKUDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFO3S/c1-20-15(19)14-9-16(17,21-2)8-7-11(14)10-22-13-5-3-12(18)4-6-13/h3-8H,9-10H2,1-2H3.
What are the key properties of methyl 5-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-5-methoxycyclohexa-1,3-diene-1-carboxylate?
methyl 5-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-5-methoxycyclohexa-1,3-diene-1-carboxylate has a molecular weight of 387.27 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-5-methoxycyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 67107753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).