2-[4-(4-cyano-2-methoxyphenyl)sulfanylphenyl]acetic acid

C16H13NO3S — CID 91878415

IUPAC2-[4-(4-cyano-2-methoxyphenyl)sulfanylphenyl]acetic acid
SMILESCOc1cc(C#N)ccc1Sc1ccc(CC(=O)O)cc1
InChIInChI=1S/C16H13NO3S/c1-20-14-8-12(10-17)4-7-15(14)21-13-5-2-11(3-6-13)9-16(18)19/h2-8H,9H2,1H3,(H,18,19)
InChIKeyDLBZAQOGQDNDRZ-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.35
Rot. Bonds5

About 2-[4-(4-cyano-2-methoxyphenyl)sulfanylphenyl]acetic acid

2-[4-(4-cyano-2-methoxyphenyl)sulfanylphenyl]acetic acid (PubChem CID 91878415) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[4-(4-cyano-2-methoxyphenyl)sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-cyano-2-methoxyphenyl)sulfanylphenyl]acetic acid
PubChem CID91878415
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name2-[4-(4-cyano-2-methoxyphenyl)sulfanylphenyl]acetic acid
SMILESCOc1cc(C#N)ccc1Sc1ccc(CC(=O)O)cc1
InChIInChI=1S/C16H13NO3S/c1-20-14-8-12(10-17)4-7-15(14)21-13-5-2-11(3-6-13)9-16(18)19/h2-8H,9H2,1H3,(H,18,19)
InChIKeyDLBZAQOGQDNDRZ-UHFFFAOYSA-N
XLogP3.35
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-iodo-2-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91877992
4-[4-(carboxymethyl)-2-methoxyphenyl]sulfanylbenzoic acid
CID 91878667
2-[4-(4-cyanophenyl)sulfanyl-3-iodophenyl]acetic acid
CID 91878399
2-[5-cyano-2-(4-hydroxyphenyl)sulfanylphenyl]acetic acid
CID 91879606
2-[2-(4-aminophenyl)sulfanyl-5-cyanophenyl]acetic acid
CID 91878314
2-[4-(2-ethyl-4-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91878983
2-[4-(4-hydroxy-3-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91879791
4-[4-(carboxymethyl)-2-cyanophenyl]sulfanylbenzoic acid
CID 91878665
N-(4-cyano-2-methoxyphenyl)-2-phenylacetamide
CID 104848948
2-[4-(4-ethoxycarbonyl-3-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91879262
4-(4-methoxyphenyl)sulfanylbenzene-1,3-dicarbonitrile
CID 91878360
3-(4-cyano-2-methoxyanilino)-3-oxopropanoic acid
CID 104850039

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyano-2-methoxyphenyl)sulfanylphenyl]acetic acid?
The IUPAC name of 2-[4-(4-cyano-2-methoxyphenyl)sulfanylphenyl]acetic acid (CID 91878415) is 2-[4-(4-cyano-2-methoxyphenyl)sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[4-(4-cyano-2-methoxyphenyl)sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[4-(4-cyano-2-methoxyphenyl)sulfanylphenyl]acetic acid is COc1cc(C#N)ccc1Sc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-(4-cyano-2-methoxyphenyl)sulfanylphenyl]acetic acid?
The InChIKey is DLBZAQOGQDNDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-20-14-8-12(10-17)4-7-15(14)21-13-5-2-11(3-6-13)9-16(18)19/h2-8H,9H2,1H3,(H,18,19).
What are the key properties of 2-[4-(4-cyano-2-methoxyphenyl)sulfanylphenyl]acetic acid?
2-[4-(4-cyano-2-methoxyphenyl)sulfanylphenyl]acetic acid has a molecular weight of 299.35 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyano-2-methoxyphenyl)sulfanylphenyl]acetic acid is sourced from PubChem (CID 91878415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).