dimethyl 3-methyl-2,5-dihydrothiopyran-6,6-dicarboxylate

C10H14O4S — CID 102388762

IUPACdimethyl 3-methyl-2,5-dihydrothiopyran-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC=C(C)CS1
InChIInChI=1S/C10H14O4S/c1-7-4-5-10(15-6-7,8(11)13-2)9(12)14-3/h4H,5-6H2,1-3H3
InChIKeyINNZWXVTERGVQQ-UHFFFAOYSA-N
MW230.28 g/mol
LogP1.15
Rot. Bonds2

About dimethyl 3-methyl-2,5-dihydrothiopyran-6,6-dicarboxylate

dimethyl 3-methyl-2,5-dihydrothiopyran-6,6-dicarboxylate (PubChem CID 102388762) has the molecular formula C10H14O4S and a molecular weight of 230.28 g/mol. Its IUPAC name is dimethyl 3-methyl-2,5-dihydrothiopyran-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-2,5-dihydrothiopyran-6,6-dicarboxylate
PubChem CID102388762
Molecular FormulaC10H14O4S
Molecular Weight230.28 g/mol
Exact Mass230.06
IUPAC Namedimethyl 3-methyl-2,5-dihydrothiopyran-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC=C(C)CS1
InChIInChI=1S/C10H14O4S/c1-7-4-5-10(15-6-7,8(11)13-2)9(12)14-3/h4H,5-6H2,1-3H3
InChIKeyINNZWXVTERGVQQ-UHFFFAOYSA-N
XLogP1.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,3,9-Trimethyl-2,4-dioxa-7-thiaspiro[5.5]undec-9-ene-1,5-dione
CID 102388757
Diethyl 3-methyl-2,5-dihydrothiopyran-6,6-dicarboxylate
CID 15180550
Diethyl 2,5-dihydrothiopyran-6,6-dicarboxylate
CID 86037814
Diethyl 2-(2,3-dihydrothiophen-5-ylmethyl)-2-methylpropanedioate
CID 144831206
Ethyl 3,6-dimethyl-2,5-dihydrothiopyran-6-carboxylate
CID 10488269
diethyl 2-[(E)-5-methylsulfanylpent-2-enyl]propanedioate
CID 10492573
diethyl 2-[(E)-6-methylsulfanylhex-2-enyl]propanedioate
CID 10517486
diethyl 2-[(E)-5-propan-2-ylsulfanylpent-2-enyl]propanedioate
CID 10566299
diethyl 2-[(Z)-3-methyl-5-methylsulfanylpent-2-enyl]propanedioate
CID 10661031
Dimethyl 2,5-dihydrothiopyran-6,6-dicarboxylate
CID 11481343
dimethyl 2-[(E)-5-oxo-5-propan-2-ylsulfanylpent-2-enyl]propanedioate
CID 25194305
Diethyl 3-methyl-3,6-dihydro-2H-thiopyran-2,2-dicarboxylate
CID 71338782

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-2,5-dihydrothiopyran-6,6-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-2,5-dihydrothiopyran-6,6-dicarboxylate (CID 102388762) is dimethyl 3-methyl-2,5-dihydrothiopyran-6,6-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-2,5-dihydrothiopyran-6,6-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-2,5-dihydrothiopyran-6,6-dicarboxylate is COC(=O)C1(C(=O)OC)CC=C(C)CS1.
What is the InChIKey of dimethyl 3-methyl-2,5-dihydrothiopyran-6,6-dicarboxylate?
The InChIKey is INNZWXVTERGVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4S/c1-7-4-5-10(15-6-7,8(11)13-2)9(12)14-3/h4H,5-6H2,1-3H3.
What are the key properties of dimethyl 3-methyl-2,5-dihydrothiopyran-6,6-dicarboxylate?
dimethyl 3-methyl-2,5-dihydrothiopyran-6,6-dicarboxylate has a molecular weight of 230.28 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-2,5-dihydrothiopyran-6,6-dicarboxylate is sourced from PubChem (CID 102388762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).