2-[[4-(3,4-dichlorophenoxy)phenyl]methylsulfanyl]acetic acid

C15H12Cl2O3S — CID 66573806

IUPAC2-[[4-(3,4-dichlorophenoxy)phenyl]methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1ccc(Oc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C15H12Cl2O3S/c16-13-6-5-12(7-14(13)17)20-11-3-1-10(2-4-11)8-21-9-15(18)19/h1-7H,8-9H2,(H,18,19)
InChIKeyNEHBJCYUMJVOGX-UHFFFAOYSA-N
MW343.23 g/mol
LogP5.10
Rot. Bonds6

About 2-[[4-(3,4-dichlorophenoxy)phenyl]methylsulfanyl]acetic acid

2-[[4-(3,4-dichlorophenoxy)phenyl]methylsulfanyl]acetic acid (PubChem CID 66573806) has the molecular formula C15H12Cl2O3S and a molecular weight of 343.23 g/mol. Its IUPAC name is 2-[[4-(3,4-dichlorophenoxy)phenyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(3,4-dichlorophenoxy)phenyl]methylsulfanyl]acetic acid
PubChem CID66573806
Molecular FormulaC15H12Cl2O3S
Molecular Weight343.23 g/mol
Exact Mass341.99
IUPAC Name2-[[4-(3,4-dichlorophenoxy)phenyl]methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1ccc(Oc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C15H12Cl2O3S/c16-13-6-5-12(7-14(13)17)20-11-3-1-10(2-4-11)8-21-9-15(18)19/h1-7H,8-9H2,(H,18,19)
InChIKeyNEHBJCYUMJVOGX-UHFFFAOYSA-N
XLogP5.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.23
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(S)-[4-(3,4-dichlorophenoxy)phenyl]methylsulfinyl]acetic acid
CID 129364945
1,2-dichloro-4-[4-(chloromethyl)phenoxy]benzene
CID 63568031
2-[[2-(3,4-dichlorophenoxy)phenyl]methylsulfanyl]acetyl chloride
CID 66573868
2-[[4-(2-chlorophenoxy)phenyl]methylsulfanyl]acetamide
CID 11558602
1,2-dichloro-4-[4-[[(R)-methylsulfinyl]methyl]phenoxy]benzene
CID 129390999
2-[(4-phenylphenyl)methylsulfanyl]acetic acid
CID 22156882
2-amino-5-(3,4-dichlorophenoxy)benzoic acid
CID 61000632
1,2-dichloro-4-phenoxybenzene;propanal
CID 174651599
2-[(3,4-dichlorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone
CID 17309826
N-[4-(3,4-dichlorophenoxy)phenyl]carbamate
CID 23451749
2-[2-[4-(3,4-dichlorophenoxy)phenyl]ethylamino]propanamide
CID 166625419
(2R)-2-amino-3-[3-(3,4-dichlorophenoxy)phenyl]propanoic acid
CID 70117929

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dichlorophenoxy)phenyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[4-(3,4-dichlorophenoxy)phenyl]methylsulfanyl]acetic acid (CID 66573806) is 2-[[4-(3,4-dichlorophenoxy)phenyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(3,4-dichlorophenoxy)phenyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(3,4-dichlorophenoxy)phenyl]methylsulfanyl]acetic acid is O=C(O)CSCc1ccc(Oc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 2-[[4-(3,4-dichlorophenoxy)phenyl]methylsulfanyl]acetic acid?
The InChIKey is NEHBJCYUMJVOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2O3S/c16-13-6-5-12(7-14(13)17)20-11-3-1-10(2-4-11)8-21-9-15(18)19/h1-7H,8-9H2,(H,18,19).
What are the key properties of 2-[[4-(3,4-dichlorophenoxy)phenyl]methylsulfanyl]acetic acid?
2-[[4-(3,4-dichlorophenoxy)phenyl]methylsulfanyl]acetic acid has a molecular weight of 343.23 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dichlorophenoxy)phenyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 66573806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).