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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Related Compounds

methyl 2-[1-[(5-methylfuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107775939
methyl 2-[1-[[5-(hydrazinecarbonyl)furan-2-yl]methylsulfanylmethyl]cyclopropyl]acetate
CID 107778301
methyl 2-[1-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107776410
methyl 2-[1-(pyrimidin-2-ylmethylsulfanylmethyl)cyclopropyl]acetate
CID 107776125
methyl 2-[1-[(3,5-dimethylphenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 114000231
methyl 2-[1-(1,3-benzodioxol-5-ylmethylsulfanylmethyl)cyclopropyl]acetate
CID 107776119
methyl 2-[1-[[4-(trifluoromethyl)phenyl]methylsulfanylmethyl]cyclopropyl]acetate
CID 107775982
methyl 2-[1-[(3,4-difluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 114000207
methyl 2-[1-(pyridin-3-ylmethylsulfanylmethyl)cyclopropyl]acetate
CID 107776090
methyl 2-[1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107775931
methyl 2-[(5-bromofuran-2-yl)methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 62952646
methyl 2-[1-(2-fluoroethylsulfanylmethyl)cyclopropyl]acetate
CID 107776396

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).