3-phenyl-2-phenylsulfanylpropanoate

C15H13O2S- — CID 57371558

IUPAC3-phenyl-2-phenylsulfanylpropanoate
SMILESO=C([O-])C(Cc1ccccc1)Sc1ccccc1
InChIInChI=1S/C15H14O2S/c16-15(17)14(11-12-7-3-1-4-8-12)18-13-9-5-2-6-10-13/h1-10,14H,11H2,(H,16,17)/p-1
InChIKeyVVIJNBQQHHRREA-UHFFFAOYSA-M
MW257.33 g/mol
LogP2.14
Rot. Bonds5

About 3-phenyl-2-phenylsulfanylpropanoate

3-phenyl-2-phenylsulfanylpropanoate (PubChem CID 57371558) has the molecular formula C15H13O2S- and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-phenyl-2-phenylsulfanylpropanoate.

Molecular Properties

Compound Name3-phenyl-2-phenylsulfanylpropanoate
PubChem CID57371558
Molecular FormulaC15H13O2S-
Molecular Weight257.33 g/mol
Exact Mass257.06
IUPAC Name3-phenyl-2-phenylsulfanylpropanoate
SMILESO=C([O-])C(Cc1ccccc1)Sc1ccccc1
InChIInChI=1S/C15H14O2S/c16-15(17)14(11-12-7-3-1-4-8-12)18-13-9-5-2-6-10-13/h1-10,14H,11H2,(H,16,17)/p-1
InChIKeyVVIJNBQQHHRREA-UHFFFAOYSA-M
XLogP2.14
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-phenyl-2-pyridin-4-ylsulfanylpropanoic acid
CID 60794909
(2R)-3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid
CID 100530594
3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid
CID 133245239
(2R)-3-(4-iodophenyl)-2-phenylsulfanylpropanoic acid
CID 100536004
(2S)-3-(3-chlorophenyl)-2-phenylsulfanylpropanoic acid
CID 100534047
(2S)-3-(3-methylphenyl)-2-phenylsulfanylpropanoic acid
CID 100525281
disodium;2-benzylpropanedioate
CID 141289309
(2S)-2-azaniumyl-3-phenylpropanoate
CID 6925665
3-phenyl-2-phenylsulfanylpropan-1-ol
CID 14744646
(2S)-2-phenylsulfanylpropanoate
CID 7127744
(2S)-2-phenyl-2-phenylsulfanylacetate
CID 7345805
(2S)-2-methylsulfanyl-3-phenylpropanoic acid
CID 6426746

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-phenylsulfanylpropanoate?
The IUPAC name of 3-phenyl-2-phenylsulfanylpropanoate (CID 57371558) is 3-phenyl-2-phenylsulfanylpropanoate.
What is the SMILES notation for 3-phenyl-2-phenylsulfanylpropanoate?
The canonical SMILES for 3-phenyl-2-phenylsulfanylpropanoate is O=C([O-])C(Cc1ccccc1)Sc1ccccc1.
What is the InChIKey of 3-phenyl-2-phenylsulfanylpropanoate?
The InChIKey is VVIJNBQQHHRREA-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14O2S/c16-15(17)14(11-12-7-3-1-4-8-12)18-13-9-5-2-6-10-13/h1-10,14H,11H2,(H,16,17)/p-1.
What are the key properties of 3-phenyl-2-phenylsulfanylpropanoate?
3-phenyl-2-phenylsulfanylpropanoate has a molecular weight of 257.33 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-phenylsulfanylpropanoate is sourced from PubChem (CID 57371558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).