methyl 2-benzylsulfanylacetate

C10H12O2S — CID 562502

IUPACmethyl 2-benzylsulfanylacetate
SMILESCOC(=O)CSCc1ccccc1
InChIInChI=1S/C10H12O2S/c1-12-10(11)8-13-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyQQDHRVYAGDFBOI-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.09
Rot. Bonds4

About methyl 2-benzylsulfanylacetate

methyl 2-benzylsulfanylacetate (PubChem CID 562502) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is methyl 2-benzylsulfanylacetate.

Molecular Properties

Compound Namemethyl 2-benzylsulfanylacetate
PubChem CID562502
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Namemethyl 2-benzylsulfanylacetate
SMILESCOC(=O)CSCc1ccccc1
InChIInChI=1S/C10H12O2S/c1-12-10(11)8-13-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyQQDHRVYAGDFBOI-UHFFFAOYSA-N
XLogP2.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-benzylsulfanylacetate?
The IUPAC name of methyl 2-benzylsulfanylacetate (CID 562502) is methyl 2-benzylsulfanylacetate.
What is the SMILES notation for methyl 2-benzylsulfanylacetate?
The canonical SMILES for methyl 2-benzylsulfanylacetate is COC(=O)CSCc1ccccc1.
What is the InChIKey of methyl 2-benzylsulfanylacetate?
The InChIKey is QQDHRVYAGDFBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-12-10(11)8-13-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3.
What are the key properties of methyl 2-benzylsulfanylacetate?
methyl 2-benzylsulfanylacetate has a molecular weight of 196.27 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzylsulfanylacetate is sourced from PubChem (CID 562502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).