methyl 2-phenylsulfanylpropanoate

C10H12O2S — CID 3311339

IUPACmethyl 2-phenylsulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccccc1
InChIInChI=1S/C10H12O2S/c1-8(10(11)12-2)13-9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyQRANRVOUOAPAEV-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.34
Rot. Bonds3

About methyl 2-phenylsulfanylpropanoate

methyl 2-phenylsulfanylpropanoate (PubChem CID 3311339) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is methyl 2-phenylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-phenylsulfanylpropanoate
PubChem CID3311339
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Namemethyl 2-phenylsulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccccc1
InChIInChI=1S/C10H12O2S/c1-8(10(11)12-2)13-9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyQRANRVOUOAPAEV-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-phenylsulfanylpropanoate?
The IUPAC name of methyl 2-phenylsulfanylpropanoate (CID 3311339) is methyl 2-phenylsulfanylpropanoate.
What is the SMILES notation for methyl 2-phenylsulfanylpropanoate?
The canonical SMILES for methyl 2-phenylsulfanylpropanoate is COC(=O)C(C)Sc1ccccc1.
What is the InChIKey of methyl 2-phenylsulfanylpropanoate?
The InChIKey is QRANRVOUOAPAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-8(10(11)12-2)13-9-6-4-3-5-7-9/h3-8H,1-2H3.
What are the key properties of methyl 2-phenylsulfanylpropanoate?
methyl 2-phenylsulfanylpropanoate has a molecular weight of 196.27 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenylsulfanylpropanoate is sourced from PubChem (CID 3311339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).