[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl-methylcarbamic acid

C13H11BrFNO2S2 — CID 68924787

IUPAC[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl-methylcarbamic acid
SMILESCN(Cc1cc(Br)c(Sc2cccc(F)c2)s1)C(=O)O
InChIInChI=1S/C13H11BrFNO2S2/c1-16(13(17)18)7-10-6-11(14)12(20-10)19-9-4-2-3-8(15)5-9/h2-6H,7H2,1H3,(H,17,18)
InChIKeyCJGHUWSCLHHUJA-UHFFFAOYSA-N
MW376.27 g/mol
LogP4.91
Rot. Bonds4

About [4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl-methylcarbamic acid

[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl-methylcarbamic acid (PubChem CID 68924787) has the molecular formula C13H11BrFNO2S2 and a molecular weight of 376.27 g/mol. Its IUPAC name is [4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl-methylcarbamic acid
PubChem CID68924787
Molecular FormulaC13H11BrFNO2S2
Molecular Weight376.27 g/mol
Exact Mass374.94
IUPAC Name[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl-methylcarbamic acid
SMILESCN(Cc1cc(Br)c(Sc2cccc(F)c2)s1)C(=O)O
InChIInChI=1S/C13H11BrFNO2S2/c1-16(13(17)18)7-10-6-11(14)12(20-10)19-9-4-2-3-8(15)5-9/h2-6H,7H2,1H3,(H,17,18)
InChIKeyCJGHUWSCLHHUJA-UHFFFAOYSA-N
XLogP4.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl-methylcarbamic acid?
The IUPAC name of [4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl-methylcarbamic acid (CID 68924787) is [4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl-methylcarbamic acid?
The canonical SMILES for [4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl-methylcarbamic acid is CN(Cc1cc(Br)c(Sc2cccc(F)c2)s1)C(=O)O.
What is the InChIKey of [4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl-methylcarbamic acid?
The InChIKey is CJGHUWSCLHHUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNO2S2/c1-16(13(17)18)7-10-6-11(14)12(20-10)19-9-4-2-3-8(15)5-9/h2-6H,7H2,1H3,(H,17,18).
What are the key properties of [4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl-methylcarbamic acid?
[4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl-methylcarbamic acid has a molecular weight of 376.27 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-5-(3-fluorophenyl)sulfanylthiophen-2-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 68924787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).