methyl 2-benzhydrylsulfanylacetate

C16H16O2S — CID 11231102

IUPACmethyl 2-benzhydrylsulfanylacetate
SMILESCOC(=O)CSC(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H16O2S/c1-18-15(17)12-19-16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,16H,12H2,1H3
InChIKeyPIARGDTVFCLOEF-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.68
Rot. Bonds5

About methyl 2-benzhydrylsulfanylacetate

methyl 2-benzhydrylsulfanylacetate (PubChem CID 11231102) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is methyl 2-benzhydrylsulfanylacetate.

Molecular Properties

Compound Namemethyl 2-benzhydrylsulfanylacetate
PubChem CID11231102
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Namemethyl 2-benzhydrylsulfanylacetate
SMILESCOC(=O)CSC(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H16O2S/c1-18-15(17)12-19-16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,16H,12H2,1H3
InChIKeyPIARGDTVFCLOEF-UHFFFAOYSA-N
XLogP3.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-benzhydrylsulfanylacetate?
The IUPAC name of methyl 2-benzhydrylsulfanylacetate (CID 11231102) is methyl 2-benzhydrylsulfanylacetate.
What is the SMILES notation for methyl 2-benzhydrylsulfanylacetate?
The canonical SMILES for methyl 2-benzhydrylsulfanylacetate is COC(=O)CSC(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-benzhydrylsulfanylacetate?
The InChIKey is PIARGDTVFCLOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2S/c1-18-15(17)12-19-16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,16H,12H2,1H3.
What are the key properties of methyl 2-benzhydrylsulfanylacetate?
methyl 2-benzhydrylsulfanylacetate has a molecular weight of 272.37 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzhydrylsulfanylacetate is sourced from PubChem (CID 11231102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).