methyl 2-[1-[(5-bromofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate

C12H15BrO3S — CID 107776191

IUPACmethyl 2-[1-[(5-bromofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCc2ccc(Br)o2)CC1
InChIInChI=1S/C12H15BrO3S/c1-15-11(14)6-12(4-5-12)8-17-7-9-2-3-10(13)16-9/h2-3H,4-8H2,1H3
InChIKeyNKSGXTIGCZKWFS-UHFFFAOYSA-N
MW319.22 g/mol
LogP3.62
Rot. Bonds6

About methyl 2-[1-[(5-bromofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[(5-bromofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate (PubChem CID 107776191) has the molecular formula C12H15BrO3S and a molecular weight of 319.22 g/mol. Its IUPAC name is methyl 2-[1-[(5-bromofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(5-bromofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate
PubChem CID107776191
Molecular FormulaC12H15BrO3S
Molecular Weight319.22 g/mol
Exact Mass317.99
IUPAC Namemethyl 2-[1-[(5-bromofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCc2ccc(Br)o2)CC1
InChIInChI=1S/C12H15BrO3S/c1-15-11(14)6-12(4-5-12)8-17-7-9-2-3-10(13)16-9/h2-3H,4-8H2,1H3
InChIKeyNKSGXTIGCZKWFS-UHFFFAOYSA-N
XLogP3.62
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(5-bromofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(5-bromofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate (CID 107776191) is methyl 2-[1-[(5-bromofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(5-bromofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(5-bromofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSCc2ccc(Br)o2)CC1.
What is the InChIKey of methyl 2-[1-[(5-bromofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate?
The InChIKey is NKSGXTIGCZKWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3S/c1-15-11(14)6-12(4-5-12)8-17-7-9-2-3-10(13)16-9/h2-3H,4-8H2,1H3.
What are the key properties of methyl 2-[1-[(5-bromofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(5-bromofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate has a molecular weight of 319.22 g/mol, XLogP of 3.62, 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-bromofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107776191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).