benzyl 2-methylsulfanylacetate

C10H12O2S — CID 89146896

IUPACbenzyl 2-methylsulfanylacetate
SMILESCSCC(=O)OCc1ccccc1
InChIInChI=1S/C10H12O2S/c1-13-8-10(11)12-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyKBBXZOGYWDJBQL-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.09
Rot. Bonds4

About benzyl 2-methylsulfanylacetate

benzyl 2-methylsulfanylacetate (PubChem CID 89146896) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is benzyl 2-methylsulfanylacetate.

Molecular Properties

Compound Namebenzyl 2-methylsulfanylacetate
PubChem CID89146896
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Namebenzyl 2-methylsulfanylacetate
SMILESCSCC(=O)OCc1ccccc1
InChIInChI=1S/C10H12O2S/c1-13-8-10(11)12-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyKBBXZOGYWDJBQL-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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Related Compounds

1-O-benzyl 4-O-(methylsulfanylmethyl) butanedioate
CID 71377302
ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate
CID 4101849
benzyl 2-(4-methylphenyl)sulfanylacetate
CID 162405759
benzyl propanoate;hydrochloride
CID 140986165
benzyl 2-aminoacetate
CID 122130027
benzyl 2-(3-aminophenyl)sulfanylacetate
CID 69441434
benzyl 2-aminoacetate;hydrochloride
CID 11701227
(2-oxo-2-phenylmethoxyethyl)azanium
CID 3684791
benzyl 2-chloroacetate
CID 8786
benzyl 3,4-dimethylhexanoate
CID 123356915
CID 88730426
CID 88730426
benzyl 3-hydroxybutanoate
CID 562226

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methylsulfanylacetate?
The IUPAC name of benzyl 2-methylsulfanylacetate (CID 89146896) is benzyl 2-methylsulfanylacetate.
What is the SMILES notation for benzyl 2-methylsulfanylacetate?
The canonical SMILES for benzyl 2-methylsulfanylacetate is CSCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methylsulfanylacetate?
The InChIKey is KBBXZOGYWDJBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-13-8-10(11)12-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3.
What are the key properties of benzyl 2-methylsulfanylacetate?
benzyl 2-methylsulfanylacetate 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 benzyl 2-methylsulfanylacetate is sourced from PubChem (CID 89146896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).