2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid

C15H17BrO3S — CID 66360555

IUPAC2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCC2Cc3cc(Br)ccc3O2)CC1
InChIInChI=1S/C15H17BrO3S/c16-11-1-2-13-10(5-11)6-12(19-13)8-20-9-15(3-4-15)7-14(17)18/h1-2,5,12H,3-4,6-9H2,(H,17,18)
InChIKeyJVDVUQDMKQTCRS-UHFFFAOYSA-N
MW357.27 g/mol
LogP3.74
Rot. Bonds6

About 2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid

2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 66360555) has the molecular formula C15H17BrO3S and a molecular weight of 357.27 g/mol. Its IUPAC name is 2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
PubChem CID66360555
Molecular FormulaC15H17BrO3S
Molecular Weight357.27 g/mol
Exact Mass356.01
IUPAC Name2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCC2Cc3cc(Br)ccc3O2)CC1
InChIInChI=1S/C15H17BrO3S/c16-11-1-2-13-10(5-11)6-12(19-13)8-20-9-15(3-4-15)7-14(17)18/h1-2,5,12H,3-4,6-9H2,(H,17,18)
InChIKeyJVDVUQDMKQTCRS-UHFFFAOYSA-N
XLogP3.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid (CID 66360555) is 2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid is O=C(O)CC1(CSCC2Cc3cc(Br)ccc3O2)CC1.
What is the InChIKey of 2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is JVDVUQDMKQTCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO3S/c16-11-1-2-13-10(5-11)6-12(19-13)8-20-9-15(3-4-15)7-14(17)18/h1-2,5,12H,3-4,6-9H2,(H,17,18).
What are the key properties of 2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 357.27 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 66360555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).