methyl 3-(4-methylphenyl)sulfanylpropanoate

C11H14O2S — CID 10798513

IUPACmethyl 3-(4-methylphenyl)sulfanylpropanoate
SMILESCOC(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C11H14O2S/c1-9-3-5-10(6-4-9)14-8-7-11(12)13-2/h3-6H,7-8H2,1-2H3
InChIKeyIIUVCODBTXABTG-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.65
Rot. Bonds4

About methyl 3-(4-methylphenyl)sulfanylpropanoate

methyl 3-(4-methylphenyl)sulfanylpropanoate (PubChem CID 10798513) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is methyl 3-(4-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-methylphenyl)sulfanylpropanoate
PubChem CID10798513
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Namemethyl 3-(4-methylphenyl)sulfanylpropanoate
SMILESCOC(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C11H14O2S/c1-9-3-5-10(6-4-9)14-8-7-11(12)13-2/h3-6H,7-8H2,1-2H3
InChIKeyIIUVCODBTXABTG-UHFFFAOYSA-N
XLogP2.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 66897
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CID 270959
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CID 77538
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CID 16725058
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CID 252397
CID 252397
CID 824427
CID 824427
CID 79327
CID 79327
CID 83694
CID 83694
CID 123375
CID 123375
CID 220052
CID 220052
CID 221428
CID 221428

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methylphenyl)sulfanylpropanoate?
The IUPAC name of methyl 3-(4-methylphenyl)sulfanylpropanoate (CID 10798513) is methyl 3-(4-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(4-methylphenyl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(4-methylphenyl)sulfanylpropanoate is COC(=O)CCSc1ccc(C)cc1.
What is the InChIKey of methyl 3-(4-methylphenyl)sulfanylpropanoate?
The InChIKey is IIUVCODBTXABTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-9-3-5-10(6-4-9)14-8-7-11(12)13-2/h3-6H,7-8H2,1-2H3.
What are the key properties of methyl 3-(4-methylphenyl)sulfanylpropanoate?
methyl 3-(4-methylphenyl)sulfanylpropanoate has a molecular weight of 210.30 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 10798513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).