methyl 2-(thian-4-yloxy)benzoate

C13H16O3S — CID 117053874

IUPACmethyl 2-(thian-4-yloxy)benzoate
SMILESCOC(=O)c1ccccc1OC1CCSCC1
InChIInChI=1S/C13H16O3S/c1-15-13(14)11-4-2-3-5-12(11)16-10-6-8-17-9-7-10/h2-5,10H,6-9H2,1H3
InChIKeyINHAFQRWEDCPHZ-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.75
Rot. Bonds3

About methyl 2-(thian-4-yloxy)benzoate

methyl 2-(thian-4-yloxy)benzoate (PubChem CID 117053874) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is methyl 2-(thian-4-yloxy)benzoate.

Molecular Properties

Compound Namemethyl 2-(thian-4-yloxy)benzoate
PubChem CID117053874
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Namemethyl 2-(thian-4-yloxy)benzoate
SMILESCOC(=O)c1ccccc1OC1CCSCC1
InChIInChI=1S/C13H16O3S/c1-15-13(14)11-4-2-3-5-12(11)16-10-6-8-17-9-7-10/h2-5,10H,6-9H2,1H3
InChIKeyINHAFQRWEDCPHZ-UHFFFAOYSA-N
XLogP2.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-cyclohexyloxybenzoate
CID 11345342
methyl 2-(4-hydroxycyclohexyl)oxybenzoate
CID 117053868
methyl 2-[(3R)-pyrrolidin-3-yl]oxybenzoate
CID 86322513
methyl 2-amino-3-cyclohexyloxybenzoate
CID 113333231
methyl 2-(2-oxopyrrolidin-3-yl)oxybenzoate
CID 117053862
methyl 2-(2-bicyclo[2.2.1]heptanyloxy)benzoate
CID 117053875
methyl 2-(cyclopropylamino)benzoate
CID 83697867
ethane;methyl 2-methoxybenzoate
CID 178037044
methyl 2-cyclopentyloxy-3-methoxybenzoate
CID 117054108
N-methoxy-1-[2-(thian-4-yloxy)phenyl]methanamine
CID 115005293
2-(thian-4-yloxy)aniline
CID 14819600
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060

Frequently Asked Questions

What is the IUPAC name of methyl 2-(thian-4-yloxy)benzoate?
The IUPAC name of methyl 2-(thian-4-yloxy)benzoate (CID 117053874) is methyl 2-(thian-4-yloxy)benzoate.
What is the SMILES notation for methyl 2-(thian-4-yloxy)benzoate?
The canonical SMILES for methyl 2-(thian-4-yloxy)benzoate is COC(=O)c1ccccc1OC1CCSCC1.
What is the InChIKey of methyl 2-(thian-4-yloxy)benzoate?
The InChIKey is INHAFQRWEDCPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-15-13(14)11-4-2-3-5-12(11)16-10-6-8-17-9-7-10/h2-5,10H,6-9H2,1H3.
What are the key properties of methyl 2-(thian-4-yloxy)benzoate?
methyl 2-(thian-4-yloxy)benzoate has a molecular weight of 252.33 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(thian-4-yloxy)benzoate is sourced from PubChem (CID 117053874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).