3-chloro-4-(2-methylsulfanylethoxy)benzoic acid

C10H11ClO3S — CID 115573666

IUPAC3-chloro-4-(2-methylsulfanylethoxy)benzoic acid
SMILESCSCCOc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C10H11ClO3S/c1-15-5-4-14-9-3-2-7(10(12)13)6-8(9)11/h2-3,6H,4-5H2,1H3,(H,12,13)
InChIKeyBBWNJRBGXXCDIY-UHFFFAOYSA-N
MW246.71 g/mol
LogP2.78
Rot. Bonds5

About 3-chloro-4-(2-methylsulfanylethoxy)benzoic acid

3-chloro-4-(2-methylsulfanylethoxy)benzoic acid (PubChem CID 115573666) has the molecular formula C10H11ClO3S and a molecular weight of 246.71 g/mol. Its IUPAC name is 3-chloro-4-(2-methylsulfanylethoxy)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(2-methylsulfanylethoxy)benzoic acid
PubChem CID115573666
Molecular FormulaC10H11ClO3S
Molecular Weight246.71 g/mol
Exact Mass246.01
IUPAC Name3-chloro-4-(2-methylsulfanylethoxy)benzoic acid
SMILESCSCCOc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C10H11ClO3S/c1-15-5-4-14-9-3-2-7(10(12)13)6-8(9)11/h2-3,6H,4-5H2,1H3,(H,12,13)
InChIKeyBBWNJRBGXXCDIY-UHFFFAOYSA-N
XLogP2.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.71
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylsulfanylethoxy)terephthalic acid
CID 175240037
3-chloro-4-(4-methoxybutoxy)benzoic acid
CID 104646800
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
3-chloro-4-(3-methoxy-3-oxopropoxy)benzoic acid
CID 63947885
3-chloro-4-[2-(2-methylpropoxy)ethoxy]benzoic acid
CID 106449425
3-chloro-4-(2-methylsulfanylethoxy)benzaldehyde
CID 115897536
3-chloro-4-[2-(4-fluorophenoxy)ethoxy]benzoic acid
CID 45418727
3-chloro-4-[2-[ethenyl(methyl)amino]ethoxy]benzoic acid
CID 153123978
3-chloro-4-[2-(methylamino)-2-oxoethoxy]benzoic acid
CID 60693388
4-[2-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]oxyethoxy]-3-chlorobenzoic acid
CID 86597388
3-chloro-4-phenylmethoxybenzoic acid;hydrochloride
CID 67898851
1-(3-chloro-4-methoxyphenyl)-3-methylsulfanylpropan-1-one
CID 116830849

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-methylsulfanylethoxy)benzoic acid?
The IUPAC name of 3-chloro-4-(2-methylsulfanylethoxy)benzoic acid (CID 115573666) is 3-chloro-4-(2-methylsulfanylethoxy)benzoic acid.
What is the SMILES notation for 3-chloro-4-(2-methylsulfanylethoxy)benzoic acid?
The canonical SMILES for 3-chloro-4-(2-methylsulfanylethoxy)benzoic acid is CSCCOc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-(2-methylsulfanylethoxy)benzoic acid?
The InChIKey is BBWNJRBGXXCDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO3S/c1-15-5-4-14-9-3-2-7(10(12)13)6-8(9)11/h2-3,6H,4-5H2,1H3,(H,12,13).
What are the key properties of 3-chloro-4-(2-methylsulfanylethoxy)benzoic acid?
3-chloro-4-(2-methylsulfanylethoxy)benzoic acid has a molecular weight of 246.71 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-methylsulfanylethoxy)benzoic acid is sourced from PubChem (CID 115573666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).