propan-2-yl 2-benzylsulfanylacetate

C12H16O2S — CID 54355165

IUPACpropan-2-yl 2-benzylsulfanylacetate
SMILESCC(C)OC(=O)CSCc1ccccc1
InChIInChI=1S/C12H16O2S/c1-10(2)14-12(13)9-15-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyUIPPTDNVMXHXGV-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.87
Rot. Bonds5

About propan-2-yl 2-benzylsulfanylacetate

propan-2-yl 2-benzylsulfanylacetate (PubChem CID 54355165) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is propan-2-yl 2-benzylsulfanylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-benzylsulfanylacetate
PubChem CID54355165
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Namepropan-2-yl 2-benzylsulfanylacetate
SMILESCC(C)OC(=O)CSCc1ccccc1
InChIInChI=1S/C12H16O2S/c1-10(2)14-12(13)9-15-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyUIPPTDNVMXHXGV-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze propan-2-yl 2-benzylsulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-benzylsulfanylacetate?
The IUPAC name of propan-2-yl 2-benzylsulfanylacetate (CID 54355165) is propan-2-yl 2-benzylsulfanylacetate.
What is the SMILES notation for propan-2-yl 2-benzylsulfanylacetate?
The canonical SMILES for propan-2-yl 2-benzylsulfanylacetate is CC(C)OC(=O)CSCc1ccccc1.
What is the InChIKey of propan-2-yl 2-benzylsulfanylacetate?
The InChIKey is UIPPTDNVMXHXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-10(2)14-12(13)9-15-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3.
What are the key properties of propan-2-yl 2-benzylsulfanylacetate?
propan-2-yl 2-benzylsulfanylacetate has a molecular weight of 224.32 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-benzylsulfanylacetate is sourced from PubChem (CID 54355165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).