ethane;methyl 2-(4-methylsulfanylphenyl)acetate

C12H18O2S — CID 144684310

IUPACethane;methyl 2-(4-methylsulfanylphenyl)acetate
SMILESCC.COC(=O)Cc1ccc(SC)cc1
InChIInChI=1S/C10H12O2S.C2H6/c1-12-10(11)7-8-3-5-9(13-2)6-4-8;1-2/h3-6H,7H2,1-2H3;1-2H3
InChIKeyJLHKXKZALWPFBV-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.15
Rot. Bonds3

About ethane;methyl 2-(4-methylsulfanylphenyl)acetate

ethane;methyl 2-(4-methylsulfanylphenyl)acetate (PubChem CID 144684310) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is ethane;methyl 2-(4-methylsulfanylphenyl)acetate.

Molecular Properties

Compound Nameethane;methyl 2-(4-methylsulfanylphenyl)acetate
PubChem CID144684310
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Nameethane;methyl 2-(4-methylsulfanylphenyl)acetate
SMILESCC.COC(=O)Cc1ccc(SC)cc1
InChIInChI=1S/C10H12O2S.C2H6/c1-12-10(11)7-8-3-5-9(13-2)6-4-8;1-2/h3-6H,7H2,1-2H3;1-2H3
InChIKeyJLHKXKZALWPFBV-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(4-methylsulfanylphenyl)acetate
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methyl 2-(4-chlorosulfanylphenyl)acetate
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methyl 2-(2-fluoro-4-methylsulfanylphenyl)acetate
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methyl 2-[4-(methylaminomethyl)phenyl]acetate
CID 23594251
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CID 70152543
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1-(bromomethyl)-4-methylbenzene;methyl 2-(4-methylphenyl)acetate
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CID 125041894
2-(4-methylsulfanylphenyl)-N-propan-2-ylacetamide
CID 110771193
CID 172801156
CID 172801156
methyl 2-[4-(tritiomethyl)phenyl]acetate
CID 140891676
methyl 2-[4-(2-methylpropyl)phenyl]acetate
CID 10987436

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-(4-methylsulfanylphenyl)acetate?
The IUPAC name of ethane;methyl 2-(4-methylsulfanylphenyl)acetate (CID 144684310) is ethane;methyl 2-(4-methylsulfanylphenyl)acetate.
What is the SMILES notation for ethane;methyl 2-(4-methylsulfanylphenyl)acetate?
The canonical SMILES for ethane;methyl 2-(4-methylsulfanylphenyl)acetate is CC.COC(=O)Cc1ccc(SC)cc1.
What is the InChIKey of ethane;methyl 2-(4-methylsulfanylphenyl)acetate?
The InChIKey is JLHKXKZALWPFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S.C2H6/c1-12-10(11)7-8-3-5-9(13-2)6-4-8;1-2/h3-6H,7H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 2-(4-methylsulfanylphenyl)acetate?
ethane;methyl 2-(4-methylsulfanylphenyl)acetate has a molecular weight of 226.34 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-(4-methylsulfanylphenyl)acetate is sourced from PubChem (CID 144684310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).