(5-benzyl-3,6-dihydro-2H-thiopyran-4-yl) propanoate

C15H18O2S — CID 11747431

IUPAC(5-benzyl-3,6-dihydro-2H-thiopyran-4-yl) propanoate
SMILESCCC(=O)OC1=C(Cc2ccccc2)CSCC1
InChIInChI=1S/C15H18O2S/c1-2-15(16)17-14-8-9-18-11-13(14)10-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3
InChIKeyVVVINUZQHRVHDC-UHFFFAOYSA-N
MW262.37 g/mol
LogP3.57
Rot. Bonds4

About (5-benzyl-3,6-dihydro-2H-thiopyran-4-yl) propanoate

(5-benzyl-3,6-dihydro-2H-thiopyran-4-yl) propanoate (PubChem CID 11747431) has the molecular formula C15H18O2S and a molecular weight of 262.37 g/mol. Its IUPAC name is (5-benzyl-3,6-dihydro-2H-thiopyran-4-yl) propanoate.

Molecular Properties

Compound Name(5-benzyl-3,6-dihydro-2H-thiopyran-4-yl) propanoate
PubChem CID11747431
Molecular FormulaC15H18O2S
Molecular Weight262.37 g/mol
Exact Mass262.10
IUPAC Name(5-benzyl-3,6-dihydro-2H-thiopyran-4-yl) propanoate
SMILESCCC(=O)OC1=C(Cc2ccccc2)CSCC1
InChIInChI=1S/C15H18O2S/c1-2-15(16)17-14-8-9-18-11-13(14)10-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3
InChIKeyVVVINUZQHRVHDC-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-benzyl-3,6-dihydro-2H-thiopyran-4-yl) propanoate?
The IUPAC name of (5-benzyl-3,6-dihydro-2H-thiopyran-4-yl) propanoate (CID 11747431) is (5-benzyl-3,6-dihydro-2H-thiopyran-4-yl) propanoate.
What is the SMILES notation for (5-benzyl-3,6-dihydro-2H-thiopyran-4-yl) propanoate?
The canonical SMILES for (5-benzyl-3,6-dihydro-2H-thiopyran-4-yl) propanoate is CCC(=O)OC1=C(Cc2ccccc2)CSCC1.
What is the InChIKey of (5-benzyl-3,6-dihydro-2H-thiopyran-4-yl) propanoate?
The InChIKey is VVVINUZQHRVHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2S/c1-2-15(16)17-14-8-9-18-11-13(14)10-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3.
What are the key properties of (5-benzyl-3,6-dihydro-2H-thiopyran-4-yl) propanoate?
(5-benzyl-3,6-dihydro-2H-thiopyran-4-yl) propanoate has a molecular weight of 262.37 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzyl-3,6-dihydro-2H-thiopyran-4-yl) propanoate is sourced from PubChem (CID 11747431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).