methyl 2-[1-[(5-bromothiophen-2-yl)methylsulfonylmethyl]cyclopropyl]acetate

C12H15BrO4S2 — CID 107776694

IUPACmethyl 2-[1-[(5-bromothiophen-2-yl)methylsulfonylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)(=O)Cc2ccc(Br)s2)CC1
InChIInChI=1S/C12H15BrO4S2/c1-17-11(14)6-12(4-5-12)8-19(15,16)7-9-2-3-10(13)18-9/h2-3H,4-8H2,1H3
InChIKeyXRBYEVBQHOCFTM-UHFFFAOYSA-N
MW367.29 g/mol
LogP2.77
Rot. Bonds6

About methyl 2-[1-[(5-bromothiophen-2-yl)methylsulfonylmethyl]cyclopropyl]acetate

methyl 2-[1-[(5-bromothiophen-2-yl)methylsulfonylmethyl]cyclopropyl]acetate (PubChem CID 107776694) has the molecular formula C12H15BrO4S2 and a molecular weight of 367.29 g/mol. Its IUPAC name is methyl 2-[1-[(5-bromothiophen-2-yl)methylsulfonylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(5-bromothiophen-2-yl)methylsulfonylmethyl]cyclopropyl]acetate
PubChem CID107776694
Molecular FormulaC12H15BrO4S2
Molecular Weight367.29 g/mol
Exact Mass365.96
IUPAC Namemethyl 2-[1-[(5-bromothiophen-2-yl)methylsulfonylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)(=O)Cc2ccc(Br)s2)CC1
InChIInChI=1S/C12H15BrO4S2/c1-17-11(14)6-12(4-5-12)8-19(15,16)7-9-2-3-10(13)18-9/h2-3H,4-8H2,1H3
InChIKeyXRBYEVBQHOCFTM-UHFFFAOYSA-N
XLogP2.77
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[1-[(4-bromophenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776726
methyl 2-[1-[(4-chlorophenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776727
methyl 2-[1-[(2-methoxyphenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776744
3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonylmethyl]thiophene-2-carboxylic acid
CID 107776566
methyl 2-[1-(2-ethylsulfonylethylsulfonylmethyl)cyclopropyl]acetate
CID 107776601
methyl 2-[1-[(3,4-difluorophenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776772
methyl 2-[1-[(2,5-dimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776640
methyl 2-[1-(propylsulfonylmethyl)cyclopropyl]acetate
CID 107776725
methyl 2-[3-(5-bromothiophen-2-yl)oxetan-3-yl]acetate
CID 116873442
methyl 2-[1-[(4-amino-3-fluorophenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107777632
methyl 2-[1-[2-amino-2-(5-bromothiophen-2-yl)ethyl]cyclopentyl]acetate
CID 61104186
methyl 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate
CID 115123338

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(5-bromothiophen-2-yl)methylsulfonylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(5-bromothiophen-2-yl)methylsulfonylmethyl]cyclopropyl]acetate (CID 107776694) is methyl 2-[1-[(5-bromothiophen-2-yl)methylsulfonylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(5-bromothiophen-2-yl)methylsulfonylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(5-bromothiophen-2-yl)methylsulfonylmethyl]cyclopropyl]acetate is COC(=O)CC1(CS(=O)(=O)Cc2ccc(Br)s2)CC1.
What is the InChIKey of methyl 2-[1-[(5-bromothiophen-2-yl)methylsulfonylmethyl]cyclopropyl]acetate?
The InChIKey is XRBYEVBQHOCFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO4S2/c1-17-11(14)6-12(4-5-12)8-19(15,16)7-9-2-3-10(13)18-9/h2-3H,4-8H2,1H3.
What are the key properties of methyl 2-[1-[(5-bromothiophen-2-yl)methylsulfonylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(5-bromothiophen-2-yl)methylsulfonylmethyl]cyclopropyl]acetate has a molecular weight of 367.29 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(5-bromothiophen-2-yl)methylsulfonylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107776694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).