methyl 2-[1-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate

C15H19BrO3S — CID 107776410

IUPACmethyl 2-[1-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCc2cc(Br)ccc2OC)CC1
InChIInChI=1S/C15H19BrO3S/c1-18-13-4-3-12(16)7-11(13)9-20-10-15(5-6-15)8-14(17)19-2/h3-4,7H,5-6,8-10H2,1-2H3
InChIKeyUPCSSLDTCVFUGH-UHFFFAOYSA-N
MW359.29 g/mol
LogP4.03
Rot. Bonds7

About methyl 2-[1-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate (PubChem CID 107776410) has the molecular formula C15H19BrO3S and a molecular weight of 359.29 g/mol. Its IUPAC name is methyl 2-[1-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate
PubChem CID107776410
Molecular FormulaC15H19BrO3S
Molecular Weight359.29 g/mol
Exact Mass358.02
IUPAC Namemethyl 2-[1-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCc2cc(Br)ccc2OC)CC1
InChIInChI=1S/C15H19BrO3S/c1-18-13-4-3-12(16)7-11(13)9-20-10-15(5-6-15)8-14(17)19-2/h3-4,7H,5-6,8-10H2,1-2H3
InChIKeyUPCSSLDTCVFUGH-UHFFFAOYSA-N
XLogP4.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[1-[(5-acetyl-2-hydroxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107777644
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-N-phenylacetamide
CID 8968994
2-[1-[(3-bromo-4-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65442319
methyl 2-[1-(1,3-benzodioxol-5-ylmethylsulfanylmethyl)cyclopropyl]acetate
CID 107776119
methyl 2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107775955
[1-[(5-bromo-2-methoxyphenyl)methyl]cyclopropyl]methanol
CID 66023451
methyl 2-[1-[[5-bromo-2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107776858
methyl 2-[1-(pyrimidin-2-ylmethylsulfanylmethyl)cyclopropyl]acetate
CID 107776125
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]propanoic acid
CID 60666746
methyl 2-[1-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 114000181
N-(4-bromophenyl)-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetamide
CID 8965927
[1-[(5-bromo-2-methoxyphenyl)methyl]cyclobutyl]methanol
CID 66026762

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate (CID 107776410) is methyl 2-[1-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSCc2cc(Br)ccc2OC)CC1.
What is the InChIKey of methyl 2-[1-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate?
The InChIKey is UPCSSLDTCVFUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO3S/c1-18-13-4-3-12(16)7-11(13)9-20-10-15(5-6-15)8-14(17)19-2/h3-4,7H,5-6,8-10H2,1-2H3.
What are the key properties of methyl 2-[1-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate has a molecular weight of 359.29 g/mol, XLogP of 4.03, 7 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-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107776410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).