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

C16H19BrO3S — CID 107775955

IUPACmethyl 2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCC2Cc3cc(Br)ccc3O2)CC1
InChIInChI=1S/C16H19BrO3S/c1-19-15(18)8-16(4-5-16)10-21-9-13-7-11-6-12(17)2-3-14(11)20-13/h2-3,6,13H,4-5,7-10H2,1H3
InChIKeyKUXADJHQRIIDDT-UHFFFAOYSA-N
MW371.30 g/mol
LogP3.83
Rot. Bonds6

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

methyl 2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate (PubChem CID 107775955) has the molecular formula C16H19BrO3S and a molecular weight of 371.30 g/mol. Its IUPAC name is methyl 2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate
PubChem CID107775955
Molecular FormulaC16H19BrO3S
Molecular Weight371.30 g/mol
Exact Mass370.02
IUPAC Namemethyl 2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCC2Cc3cc(Br)ccc3O2)CC1
InChIInChI=1S/C16H19BrO3S/c1-19-15(18)8-16(4-5-16)10-21-9-13-7-11-6-12(17)2-3-14(11)20-13/h2-3,6,13H,4-5,7-10H2,1H3
InChIKeyKUXADJHQRIIDDT-UHFFFAOYSA-N
XLogP3.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 66360555
2-acetamido-3-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid
CID 66362523
methyl 2-[1-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107776410
methyl 2-[1-[(5,5-dimethyloxolan-2-yl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107776136
2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoic acid
CID 105352678
methyl 3-[(2R)-6-bromo-3,4-dihydro-2H-chromen-2-yl]propanoate
CID 138319732
methyl 2-[1-[[5-bromo-2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107776858
[(2R)-5-bromo-2,3-dihydro-1-benzofuran-2-yl]methanol
CID 86326706
tert-butyl N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]carbamate
CID 163335584
methyl 2-[1-(1,3-benzodioxol-5-ylmethylsulfanylmethyl)cyclopropyl]acetate
CID 107776119
methyl 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanylmethyl)cyclopropyl]acetate
CID 107775949
(2R)-2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid
CID 104875531

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate (CID 107775955) is methyl 2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSCC2Cc3cc(Br)ccc3O2)CC1.
What is the InChIKey of methyl 2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate?
The InChIKey is KUXADJHQRIIDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO3S/c1-19-15(18)8-16(4-5-16)10-21-9-13-7-11-6-12(17)2-3-14(11)20-13/h2-3,6,13H,4-5,7-10H2,1H3.
What are the key properties of methyl 2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate has a molecular weight of 371.30 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107775955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).