2-[1-[(3-bromo-4-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetic acid

C14H17BrO3S — CID 65442319

IUPAC2-[1-[(3-bromo-4-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
SMILESCOc1ccc(CSCC2(CC(=O)O)CC2)cc1Br
InChIInChI=1S/C14H17BrO3S/c1-18-12-3-2-10(6-11(12)15)8-19-9-14(4-5-14)7-13(16)17/h2-3,6H,4-5,7-9H2,1H3,(H,16,17)
InChIKeyHWQPDNJAXUAFFG-UHFFFAOYSA-N
MW345.26 g/mol
LogP3.95
Rot. Bonds7

About 2-[1-[(3-bromo-4-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetic acid

2-[1-[(3-bromo-4-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 65442319) has the molecular formula C14H17BrO3S and a molecular weight of 345.26 g/mol. Its IUPAC name is 2-[1-[(3-bromo-4-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3-bromo-4-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
PubChem CID65442319
Molecular FormulaC14H17BrO3S
Molecular Weight345.26 g/mol
Exact Mass344.01
IUPAC Name2-[1-[(3-bromo-4-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
SMILESCOc1ccc(CSCC2(CC(=O)O)CC2)cc1Br
InChIInChI=1S/C14H17BrO3S/c1-18-12-3-2-10(6-11(12)15)8-19-9-14(4-5-14)7-13(16)17/h2-3,6H,4-5,7-9H2,1H3,(H,16,17)
InChIKeyHWQPDNJAXUAFFG-UHFFFAOYSA-N
XLogP3.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(3,4-dichlorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65441505
2-[1-(2,3-dihydro-1H-inden-5-ylmethylsulfanylmethyl)cyclopropyl]acetic acid
CID 65444095
methyl 2-[1-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107776410
2-[1-[(3-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65442084
methyl 2-[1-[(3,4-difluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 114000207
2-bromo-1-methoxy-4-(2-methylpropylsulfanylmethyl)benzene
CID 55027647
2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid
CID 105353488
2-[1-[(4-bromothiophen-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65443494
1-[(3-bromo-4-methoxyphenyl)methyl]-2-oxocyclohexane-1-carboxylic acid
CID 103574990
methyl 2-[1-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 114000181
6-(3-bromo-4-methoxyphenyl)hexanoic acid
CID 43446926
2-[1-[(5-bromo-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 104796024

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-bromo-4-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(3-bromo-4-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetic acid (CID 65442319) is 2-[1-[(3-bromo-4-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(3-bromo-4-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(3-bromo-4-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetic acid is COc1ccc(CSCC2(CC(=O)O)CC2)cc1Br.
What is the InChIKey of 2-[1-[(3-bromo-4-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is HWQPDNJAXUAFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3S/c1-18-12-3-2-10(6-11(12)15)8-19-9-14(4-5-14)7-13(16)17/h2-3,6H,4-5,7-9H2,1H3,(H,16,17).
What are the key properties of 2-[1-[(3-bromo-4-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[(3-bromo-4-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 345.26 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-bromo-4-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65442319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).