2-benzhydrylsulfanylacetic acid

C15H14O2S — CID 2077886

IUPAC2-benzhydrylsulfanylacetic acid
SMILESO=C(O)CSC(c1ccccc1)c1ccccc1
InChIInChI=1S/C15H14O2S/c16-14(17)11-18-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17)
InChIKeyHTHFEDOFDBZPRX-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.59
Rot. Bonds5

About 2-benzhydrylsulfanylacetic acid

2-benzhydrylsulfanylacetic acid (PubChem CID 2077886) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol. Its IUPAC name is 2-benzhydrylsulfanylacetic acid.

Molecular Properties

Compound Name2-benzhydrylsulfanylacetic acid
PubChem CID2077886
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC Name2-benzhydrylsulfanylacetic acid
SMILESO=C(O)CSC(c1ccccc1)c1ccccc1
InChIInChI=1S/C15H14O2S/c16-14(17)11-18-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17)
InChIKeyHTHFEDOFDBZPRX-UHFFFAOYSA-N
XLogP3.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydrylsulfanylacetic acid?
The IUPAC name of 2-benzhydrylsulfanylacetic acid (CID 2077886) is 2-benzhydrylsulfanylacetic acid.
What is the SMILES notation for 2-benzhydrylsulfanylacetic acid?
The canonical SMILES for 2-benzhydrylsulfanylacetic acid is O=C(O)CSC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-benzhydrylsulfanylacetic acid?
The InChIKey is HTHFEDOFDBZPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2S/c16-14(17)11-18-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17).
What are the key properties of 2-benzhydrylsulfanylacetic acid?
2-benzhydrylsulfanylacetic acid has a molecular weight of 258.34 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydrylsulfanylacetic acid is sourced from PubChem (CID 2077886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).