2-[4-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-2-methylphenoxy]acetic acid

C17H15ClO5S — CID 22504761

IUPAC2-[4-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCc2cc3c(cc2Cl)OCO3)ccc1OCC(=O)O
InChIInChI=1S/C17H15ClO5S/c1-10-4-12(2-3-14(10)21-7-17(19)20)24-8-11-5-15-16(6-13(11)18)23-9-22-15/h2-6H,7-9H2,1H3,(H,19,20)
InChIKeyKWWDYXVUKNCLDB-UHFFFAOYSA-N
MW366.82 g/mol
LogP4.13
Rot. Bonds6

About 2-[4-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-2-methylphenoxy]acetic acid

2-[4-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 22504761) has the molecular formula C17H15ClO5S and a molecular weight of 366.82 g/mol. Its IUPAC name is 2-[4-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID22504761
Molecular FormulaC17H15ClO5S
Molecular Weight366.82 g/mol
Exact Mass366.03
IUPAC Name2-[4-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCc2cc3c(cc2Cl)OCO3)ccc1OCC(=O)O
InChIInChI=1S/C17H15ClO5S/c1-10-4-12(2-3-14(10)21-7-17(19)20)24-8-11-5-15-16(6-13(11)18)23-9-22-15/h2-6H,7-9H2,1H3,(H,19,20)
InChIKeyKWWDYXVUKNCLDB-UHFFFAOYSA-N
XLogP4.13
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.82
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-chloro-1,3-benzodioxol-5-yl)oxy]acetic acid
CID 84693959
2-[2-methyl-4-[2-(2,4,5-trichlorophenoxy)ethylsulfanyl]phenoxy]acetic acid
CID 22504737
2-(4-but-2-enylsulfanyl-2-methylphenoxy)acetic acid
CID 141066377
2-[4-[[4-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 22280076
2-[4-[[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 10411464
2-[4-[3-(2-chlorophenyl)-3-phenylprop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 68574914
2-[4-[[5-(3,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 169187879
2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methylsulfanyl]phenoxy]acetic acid
CID 10225983
2-[4-[[2-(3-fluoro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 118688826
2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 11540081
2-[(6-fluoro-1,3-benzodioxol-5-yl)oxy]acetic acid
CID 84680135
2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 88941524

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-2-methylphenoxy]acetic acid (CID 22504761) is 2-[4-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-2-methylphenoxy]acetic acid is Cc1cc(SCc2cc3c(cc2Cl)OCO3)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-2-methylphenoxy]acetic acid?
The InChIKey is KWWDYXVUKNCLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO5S/c1-10-4-12(2-3-14(10)21-7-17(19)20)24-8-11-5-15-16(6-13(11)18)23-9-22-15/h2-6H,7-9H2,1H3,(H,19,20).
What are the key properties of 2-[4-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-2-methylphenoxy]acetic acid?
2-[4-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 366.82 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 22504761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).