2-(3-methylphenyl)-2-phenylsulfanylacetate

C15H13O2S- — CID 57374541

IUPAC2-(3-methylphenyl)-2-phenylsulfanylacetate
SMILESCc1cccc(C(Sc2ccccc2)C(=O)[O-])c1
InChIInChI=1S/C15H14O2S/c1-11-6-5-7-12(10-11)14(15(16)17)18-13-8-3-2-4-9-13/h2-10,14H,1H3,(H,16,17)/p-1
InChIKeyCPUVFKIMLVMGRK-UHFFFAOYSA-M
MW257.33 g/mol
LogP2.58
Rot. Bonds4

About 2-(3-methylphenyl)-2-phenylsulfanylacetate

2-(3-methylphenyl)-2-phenylsulfanylacetate (PubChem CID 57374541) has the molecular formula C15H13O2S- and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-(3-methylphenyl)-2-phenylsulfanylacetate.

Molecular Properties

Compound Name2-(3-methylphenyl)-2-phenylsulfanylacetate
PubChem CID57374541
Molecular FormulaC15H13O2S-
Molecular Weight257.33 g/mol
Exact Mass257.06
IUPAC Name2-(3-methylphenyl)-2-phenylsulfanylacetate
SMILESCc1cccc(C(Sc2ccccc2)C(=O)[O-])c1
InChIInChI=1S/C15H14O2S/c1-11-6-5-7-12(10-11)14(15(16)17)18-13-8-3-2-4-9-13/h2-10,14H,1H3,(H,16,17)/p-1
InChIKeyCPUVFKIMLVMGRK-UHFFFAOYSA-M
XLogP2.58
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-phenyl-2-phenylsulfanylacetate
CID 7345805
(2S)-2-(3-methylphenyl)propanoate
CID 86312552
sodium 2-(3-methylphenyl)propanoate
CID 23706698
(2S,3S)-3-azaniumyl-2-hydroxy-3-(3-methylphenyl)propanoate
CID 40787377
1-(3-methylphenyl)-1-phenylsulfanylpropan-2-amine
CID 55020378
(E)-4-hydroxy-3-[(R)-phenyl(phenylsulfanyl)methyl]pent-3-en-2-one
CID 7059687
(2S)-2-phenylsulfanylpropanoate
CID 7127744
N-(2-hydroxy-4-methylphenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 16573615
N-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18901747
(2S)-3-(3-methylphenyl)-2-phenylsulfanylpropanoic acid
CID 100525281
N'-(4,6-dimethylpyrimidin-2-yl)-2-phenyl-2-phenylsulfanylacetohydrazide
CID 42888617
S-phenyl 2-phenyl-2-phenylsulfanylethanethioate
CID 12597831

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-2-phenylsulfanylacetate?
The IUPAC name of 2-(3-methylphenyl)-2-phenylsulfanylacetate (CID 57374541) is 2-(3-methylphenyl)-2-phenylsulfanylacetate.
What is the SMILES notation for 2-(3-methylphenyl)-2-phenylsulfanylacetate?
The canonical SMILES for 2-(3-methylphenyl)-2-phenylsulfanylacetate is Cc1cccc(C(Sc2ccccc2)C(=O)[O-])c1.
What is the InChIKey of 2-(3-methylphenyl)-2-phenylsulfanylacetate?
The InChIKey is CPUVFKIMLVMGRK-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14O2S/c1-11-6-5-7-12(10-11)14(15(16)17)18-13-8-3-2-4-9-13/h2-10,14H,1H3,(H,16,17)/p-1.
What are the key properties of 2-(3-methylphenyl)-2-phenylsulfanylacetate?
2-(3-methylphenyl)-2-phenylsulfanylacetate has a molecular weight of 257.33 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-2-phenylsulfanylacetate is sourced from PubChem (CID 57374541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).