2-[3-chloro-4-(1-methylsulfanylprop-2-enoxy)phenyl]acetic acid

C12H13ClO3S — CID 54252755

IUPAC2-[3-chloro-4-(1-methylsulfanylprop-2-enoxy)phenyl]acetic acid
SMILESC=CC(Oc1ccc(CC(=O)O)cc1Cl)SC
InChIInChI=1S/C12H13ClO3S/c1-3-12(17-2)16-10-5-4-8(6-9(10)13)7-11(14)15/h3-6,12H,1,7H2,2H3,(H,14,15)
InChIKeyQXXSYYAEDSOEOO-UHFFFAOYSA-N
MW272.75 g/mol
LogP3.22
Rot. Bonds6

About 2-[3-chloro-4-(1-methylsulfanylprop-2-enoxy)phenyl]acetic acid

2-[3-chloro-4-(1-methylsulfanylprop-2-enoxy)phenyl]acetic acid (PubChem CID 54252755) has the molecular formula C12H13ClO3S and a molecular weight of 272.75 g/mol. Its IUPAC name is 2-[3-chloro-4-(1-methylsulfanylprop-2-enoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-(1-methylsulfanylprop-2-enoxy)phenyl]acetic acid
PubChem CID54252755
Molecular FormulaC12H13ClO3S
Molecular Weight272.75 g/mol
Exact Mass272.03
IUPAC Name2-[3-chloro-4-(1-methylsulfanylprop-2-enoxy)phenyl]acetic acid
SMILESC=CC(Oc1ccc(CC(=O)O)cc1Cl)SC
InChIInChI=1S/C12H13ClO3S/c1-3-12(17-2)16-10-5-4-8(6-9(10)13)7-11(14)15/h3-6,12H,1,7H2,2H3,(H,14,15)
InChIKeyQXXSYYAEDSOEOO-UHFFFAOYSA-N
XLogP3.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[3-chloro-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]acetic acid
CID 110190887
2-(4-butoxy-3-chlorophenyl)acetic acid
CID 27380
2-[4-[(3-chloro-4-prop-2-enoxyphenyl)methoxy]-3-methoxyphenyl]acetic acid
CID 3534941
2-[3-chloro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]acetic acid
CID 51057233
1-(3-chloro-4-propan-2-yloxyphenyl)propan-2-one
CID 82494710
2-acetyloxybenzoic acid;2-(3-chloro-4-prop-2-enoxyphenyl)acetic acid
CID 68674202
2-[3-chloro-4-[(3-chloro-4-propan-2-yloxyphenyl)methoxy]phenyl]acetic acid;cyclohexanamine
CID 45052899
2-[3-chloro-4-(3-methyl-5-phenylpent-2-en-4-ynoxy)phenyl]acetic acid
CID 141066385
3-(3-chloro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid
CID 83549965
2-[3-[(2,4-dichlorophenoxy)methyl]phenyl]acetic acid
CID 155146115
2-[3-(3-chloro-4-fluorophenyl)-4-methoxyphenyl]acetic acid
CID 176513648
ethyl 2-[3-chloro-4-(difluoromethoxy)phenyl]acetate
CID 171028412

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(1-methylsulfanylprop-2-enoxy)phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-4-(1-methylsulfanylprop-2-enoxy)phenyl]acetic acid (CID 54252755) is 2-[3-chloro-4-(1-methylsulfanylprop-2-enoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-(1-methylsulfanylprop-2-enoxy)phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-(1-methylsulfanylprop-2-enoxy)phenyl]acetic acid is C=CC(Oc1ccc(CC(=O)O)cc1Cl)SC.
What is the InChIKey of 2-[3-chloro-4-(1-methylsulfanylprop-2-enoxy)phenyl]acetic acid?
The InChIKey is QXXSYYAEDSOEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3S/c1-3-12(17-2)16-10-5-4-8(6-9(10)13)7-11(14)15/h3-6,12H,1,7H2,2H3,(H,14,15).
What are the key properties of 2-[3-chloro-4-(1-methylsulfanylprop-2-enoxy)phenyl]acetic acid?
2-[3-chloro-4-(1-methylsulfanylprop-2-enoxy)phenyl]acetic acid has a molecular weight of 272.75 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(1-methylsulfanylprop-2-enoxy)phenyl]acetic acid is sourced from PubChem (CID 54252755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).