4H-thiopyran-2-ylmethyl 2-methylbenzoate

C14H14O2S — CID 142830135

IUPAC4H-thiopyran-2-ylmethyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCC1=CCC=CS1
InChIInChI=1S/C14H14O2S/c1-11-6-2-3-8-13(11)14(15)16-10-12-7-4-5-9-17-12/h2-3,5-9H,4,10H2,1H3
InChIKeyGTNJJCZOPGWBPR-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.69
Rot. Bonds3

About 4H-thiopyran-2-ylmethyl 2-methylbenzoate

4H-thiopyran-2-ylmethyl 2-methylbenzoate (PubChem CID 142830135) has the molecular formula C14H14O2S and a molecular weight of 246.33 g/mol. Its IUPAC name is 4H-thiopyran-2-ylmethyl 2-methylbenzoate.

Molecular Properties

Compound Name4H-thiopyran-2-ylmethyl 2-methylbenzoate
PubChem CID142830135
Molecular FormulaC14H14O2S
Molecular Weight246.33 g/mol
Exact Mass246.07
IUPAC Name4H-thiopyran-2-ylmethyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCC1=CCC=CS1
InChIInChI=1S/C14H14O2S/c1-11-6-2-3-8-13(11)14(15)16-10-12-7-4-5-9-17-12/h2-3,5-9H,4,10H2,1H3
InChIKeyGTNJJCZOPGWBPR-UHFFFAOYSA-N
XLogP3.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4H-thiopyran-2-ylmethyl 2-methylbenzoate?
The IUPAC name of 4H-thiopyran-2-ylmethyl 2-methylbenzoate (CID 142830135) is 4H-thiopyran-2-ylmethyl 2-methylbenzoate.
What is the SMILES notation for 4H-thiopyran-2-ylmethyl 2-methylbenzoate?
The canonical SMILES for 4H-thiopyran-2-ylmethyl 2-methylbenzoate is Cc1ccccc1C(=O)OCC1=CCC=CS1.
What is the InChIKey of 4H-thiopyran-2-ylmethyl 2-methylbenzoate?
The InChIKey is GTNJJCZOPGWBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2S/c1-11-6-2-3-8-13(11)14(15)16-10-12-7-4-5-9-17-12/h2-3,5-9H,4,10H2,1H3.
What are the key properties of 4H-thiopyran-2-ylmethyl 2-methylbenzoate?
4H-thiopyran-2-ylmethyl 2-methylbenzoate has a molecular weight of 246.33 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-thiopyran-2-ylmethyl 2-methylbenzoate is sourced from PubChem (CID 142830135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).