3,6-dihydro-2H-thiopyran-5-carboxylic acid;methyl 3,6-dihydro-2H-thiopyran-5-carboxylate

C13H18O4S2 — CID 162240327

IUPAC3,6-dihydro-2H-thiopyran-5-carboxylic acid;methyl 3,6-dihydro-2H-thiopyran-5-carboxylate
SMILESCOC(=O)C1=CCCSC1.O=C(O)C1=CCCSC1
InChIInChI=1S/C7H10O2S.C6H8O2S/c1-9-7(8)6-3-2-4-10-5-6;7-6(8)5-2-1-3-9-4-5/h3H,2,4-5H2,1H3;2H,1,3-4H2,(H,7,8)
InChIKeyZWPOHEWBXLQANN-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.36
Rot. Bonds2

About 3,6-dihydro-2H-thiopyran-5-carboxylic acid;methyl 3,6-dihydro-2H-thiopyran-5-carboxylate

3,6-dihydro-2H-thiopyran-5-carboxylic acid;methyl 3,6-dihydro-2H-thiopyran-5-carboxylate (PubChem CID 162240327) has the molecular formula C13H18O4S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 3,6-dihydro-2H-thiopyran-5-carboxylic acid;methyl 3,6-dihydro-2H-thiopyran-5-carboxylate.

Molecular Properties

Compound Name3,6-dihydro-2H-thiopyran-5-carboxylic acid;methyl 3,6-dihydro-2H-thiopyran-5-carboxylate
PubChem CID162240327
Molecular FormulaC13H18O4S2
Molecular Weight302.42 g/mol
Exact Mass302.06
IUPAC Name3,6-dihydro-2H-thiopyran-5-carboxylic acid;methyl 3,6-dihydro-2H-thiopyran-5-carboxylate
SMILESCOC(=O)C1=CCCSC1.O=C(O)C1=CCCSC1
InChIInChI=1S/C7H10O2S.C6H8O2S/c1-9-7(8)6-3-2-4-10-5-6;7-6(8)5-2-1-3-9-4-5/h3H,2,4-5H2,1H3;2H,1,3-4H2,(H,7,8)
InChIKeyZWPOHEWBXLQANN-UHFFFAOYSA-N
XLogP2.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,6-dihydro-2H-thiopyran-5-carboxylic acid;methyl 3,6-dihydro-2H-thiopyran-5-carboxylate?
The IUPAC name of 3,6-dihydro-2H-thiopyran-5-carboxylic acid;methyl 3,6-dihydro-2H-thiopyran-5-carboxylate (CID 162240327) is 3,6-dihydro-2H-thiopyran-5-carboxylic acid;methyl 3,6-dihydro-2H-thiopyran-5-carboxylate.
What is the SMILES notation for 3,6-dihydro-2H-thiopyran-5-carboxylic acid;methyl 3,6-dihydro-2H-thiopyran-5-carboxylate?
The canonical SMILES for 3,6-dihydro-2H-thiopyran-5-carboxylic acid;methyl 3,6-dihydro-2H-thiopyran-5-carboxylate is COC(=O)C1=CCCSC1.O=C(O)C1=CCCSC1.
What is the InChIKey of 3,6-dihydro-2H-thiopyran-5-carboxylic acid;methyl 3,6-dihydro-2H-thiopyran-5-carboxylate?
The InChIKey is ZWPOHEWBXLQANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2S.C6H8O2S/c1-9-7(8)6-3-2-4-10-5-6;7-6(8)5-2-1-3-9-4-5/h3H,2,4-5H2,1H3;2H,1,3-4H2,(H,7,8).
What are the key properties of 3,6-dihydro-2H-thiopyran-5-carboxylic acid;methyl 3,6-dihydro-2H-thiopyran-5-carboxylate?
3,6-dihydro-2H-thiopyran-5-carboxylic acid;methyl 3,6-dihydro-2H-thiopyran-5-carboxylate has a molecular weight of 302.42 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydro-2H-thiopyran-5-carboxylic acid;methyl 3,6-dihydro-2H-thiopyran-5-carboxylate is sourced from PubChem (CID 162240327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).