methyl 4-(5-bromo-2-fluorophenyl)sulfanylcyclohexane-1-carboxylate

C14H16BrFO2S — CID 121364036

IUPACmethyl 4-(5-bromo-2-fluorophenyl)sulfanylcyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Sc2cc(Br)ccc2F)CC1
InChIInChI=1S/C14H16BrFO2S/c1-18-14(17)9-2-5-11(6-3-9)19-13-8-10(15)4-7-12(13)16/h4,7-9,11H,2-3,5-6H2,1H3
InChIKeyQZZQLLHUJSFRRZ-UHFFFAOYSA-N
MW347.25 g/mol
LogP4.41
Rot. Bonds3

About methyl 4-(5-bromo-2-fluorophenyl)sulfanylcyclohexane-1-carboxylate

methyl 4-(5-bromo-2-fluorophenyl)sulfanylcyclohexane-1-carboxylate (PubChem CID 121364036) has the molecular formula C14H16BrFO2S and a molecular weight of 347.25 g/mol. Its IUPAC name is methyl 4-(5-bromo-2-fluorophenyl)sulfanylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(5-bromo-2-fluorophenyl)sulfanylcyclohexane-1-carboxylate
PubChem CID121364036
Molecular FormulaC14H16BrFO2S
Molecular Weight347.25 g/mol
Exact Mass346.00
IUPAC Namemethyl 4-(5-bromo-2-fluorophenyl)sulfanylcyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Sc2cc(Br)ccc2F)CC1
InChIInChI=1S/C14H16BrFO2S/c1-18-14(17)9-2-5-11(6-3-9)19-13-8-10(15)4-7-12(13)16/h4,7-9,11H,2-3,5-6H2,1H3
InChIKeyQZZQLLHUJSFRRZ-UHFFFAOYSA-N
XLogP4.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-bromo-2-fluorophenyl)sulfanylcyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(5-bromo-2-fluorophenyl)sulfanylcyclohexane-1-carboxylate (CID 121364036) is methyl 4-(5-bromo-2-fluorophenyl)sulfanylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(5-bromo-2-fluorophenyl)sulfanylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(5-bromo-2-fluorophenyl)sulfanylcyclohexane-1-carboxylate is COC(=O)C1CCC(Sc2cc(Br)ccc2F)CC1.
What is the InChIKey of methyl 4-(5-bromo-2-fluorophenyl)sulfanylcyclohexane-1-carboxylate?
The InChIKey is QZZQLLHUJSFRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFO2S/c1-18-14(17)9-2-5-11(6-3-9)19-13-8-10(15)4-7-12(13)16/h4,7-9,11H,2-3,5-6H2,1H3.
What are the key properties of methyl 4-(5-bromo-2-fluorophenyl)sulfanylcyclohexane-1-carboxylate?
methyl 4-(5-bromo-2-fluorophenyl)sulfanylcyclohexane-1-carboxylate has a molecular weight of 347.25 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-bromo-2-fluorophenyl)sulfanylcyclohexane-1-carboxylate is sourced from PubChem (CID 121364036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).