2-[3-(2-bromophenyl)sulfanylazetidin-3-yl]acetic acid

C11H12BrNO2S — CID 107141088

IUPAC2-[3-(2-bromophenyl)sulfanylazetidin-3-yl]acetic acid
SMILESO=C(O)CC1(Sc2ccccc2Br)CNC1
InChIInChI=1S/C11H12BrNO2S/c12-8-3-1-2-4-9(8)16-11(5-10(14)15)6-13-7-11/h1-4,13H,5-7H2,(H,14,15)
InChIKeyQFIFBWXWQXWLEW-UHFFFAOYSA-N
MW302.19 g/mol
LogP2.36
Rot. Bonds4

About 2-[3-(2-bromophenyl)sulfanylazetidin-3-yl]acetic acid

2-[3-(2-bromophenyl)sulfanylazetidin-3-yl]acetic acid (PubChem CID 107141088) has the molecular formula C11H12BrNO2S and a molecular weight of 302.19 g/mol. Its IUPAC name is 2-[3-(2-bromophenyl)sulfanylazetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-bromophenyl)sulfanylazetidin-3-yl]acetic acid
PubChem CID107141088
Molecular FormulaC11H12BrNO2S
Molecular Weight302.19 g/mol
Exact Mass300.98
IUPAC Name2-[3-(2-bromophenyl)sulfanylazetidin-3-yl]acetic acid
SMILESO=C(O)CC1(Sc2ccccc2Br)CNC1
InChIInChI=1S/C11H12BrNO2S/c12-8-3-1-2-4-9(8)16-11(5-10(14)15)6-13-7-11/h1-4,13H,5-7H2,(H,14,15)
InChIKeyQFIFBWXWQXWLEW-UHFFFAOYSA-N
XLogP2.36
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromophenyl)sulfanylazetidin-3-yl]acetic acid?
The IUPAC name of 2-[3-(2-bromophenyl)sulfanylazetidin-3-yl]acetic acid (CID 107141088) is 2-[3-(2-bromophenyl)sulfanylazetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[3-(2-bromophenyl)sulfanylazetidin-3-yl]acetic acid?
The canonical SMILES for 2-[3-(2-bromophenyl)sulfanylazetidin-3-yl]acetic acid is O=C(O)CC1(Sc2ccccc2Br)CNC1.
What is the InChIKey of 2-[3-(2-bromophenyl)sulfanylazetidin-3-yl]acetic acid?
The InChIKey is QFIFBWXWQXWLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2S/c12-8-3-1-2-4-9(8)16-11(5-10(14)15)6-13-7-11/h1-4,13H,5-7H2,(H,14,15).
What are the key properties of 2-[3-(2-bromophenyl)sulfanylazetidin-3-yl]acetic acid?
2-[3-(2-bromophenyl)sulfanylazetidin-3-yl]acetic acid has a molecular weight of 302.19 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromophenyl)sulfanylazetidin-3-yl]acetic acid is sourced from PubChem (CID 107141088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).