(7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) 4-methylbenzoate

C15H14O4S2 — CID 4295672

IUPAC(7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) 4-methylbenzoate
SMILESCc1ccc(C(=O)OC2CCS(=O)(=O)c3sccc32)cc1
InChIInChI=1S/C15H14O4S2/c1-10-2-4-11(5-3-10)14(16)19-13-7-9-21(17,18)15-12(13)6-8-20-15/h2-6,8,13H,7,9H2,1H3
InChIKeyVLGOTRLFCVIVAE-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.13
Rot. Bonds2

About (7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) 4-methylbenzoate

(7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) 4-methylbenzoate (PubChem CID 4295672) has the molecular formula C15H14O4S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) 4-methylbenzoate.

Molecular Properties

Compound Name(7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) 4-methylbenzoate
PubChem CID4295672
Molecular FormulaC15H14O4S2
Molecular Weight322.41 g/mol
Exact Mass322.03
IUPAC Name(7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) 4-methylbenzoate
SMILESCc1ccc(C(=O)OC2CCS(=O)(=O)c3sccc32)cc1
InChIInChI=1S/C15H14O4S2/c1-10-2-4-11(5-3-10)14(16)19-13-7-9-21(17,18)15-12(13)6-8-20-15/h2-6,8,13H,7,9H2,1H3
InChIKeyVLGOTRLFCVIVAE-UHFFFAOYSA-N
XLogP3.13
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) 4-methylbenzoate?
The IUPAC name of (7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) 4-methylbenzoate (CID 4295672) is (7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) 4-methylbenzoate.
What is the SMILES notation for (7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) 4-methylbenzoate?
The canonical SMILES for (7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) 4-methylbenzoate is Cc1ccc(C(=O)OC2CCS(=O)(=O)c3sccc32)cc1.
What is the InChIKey of (7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) 4-methylbenzoate?
The InChIKey is VLGOTRLFCVIVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4S2/c1-10-2-4-11(5-3-10)14(16)19-13-7-9-21(17,18)15-12(13)6-8-20-15/h2-6,8,13H,7,9H2,1H3.
What are the key properties of (7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) 4-methylbenzoate?
(7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) 4-methylbenzoate has a molecular weight of 322.41 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) 4-methylbenzoate is sourced from PubChem (CID 4295672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).