6-(carboxymethylsulfanyl)-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylic acid

C10H14O4S2 — CID 10801454

IUPAC6-(carboxymethylsulfanyl)-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylic acid
SMILESCC1=C(C)CC(SCC(=O)O)(C(=O)O)SC1
InChIInChI=1S/C10H14O4S2/c1-6-3-10(9(13)14,15-4-7(6)2)16-5-8(11)12/h3-5H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyYXCNHFWPIRONER-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.06
Rot. Bonds4

About 6-(carboxymethylsulfanyl)-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylic acid

6-(carboxymethylsulfanyl)-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylic acid (PubChem CID 10801454) has the molecular formula C10H14O4S2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 6-(carboxymethylsulfanyl)-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylic acid.

Molecular Properties

Compound Name6-(carboxymethylsulfanyl)-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylic acid
PubChem CID10801454
Molecular FormulaC10H14O4S2
Molecular Weight262.35 g/mol
Exact Mass262.03
IUPAC Name6-(carboxymethylsulfanyl)-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylic acid
SMILESCC1=C(C)CC(SCC(=O)O)(C(=O)O)SC1
InChIInChI=1S/C10H14O4S2/c1-6-3-10(9(13)14,15-4-7(6)2)16-5-8(11)12/h3-5H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyYXCNHFWPIRONER-UHFFFAOYSA-N
XLogP2.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(carboxymethylsulfanyl)-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylic acid?
The IUPAC name of 6-(carboxymethylsulfanyl)-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylic acid (CID 10801454) is 6-(carboxymethylsulfanyl)-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylic acid.
What is the SMILES notation for 6-(carboxymethylsulfanyl)-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylic acid?
The canonical SMILES for 6-(carboxymethylsulfanyl)-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylic acid is CC1=C(C)CC(SCC(=O)O)(C(=O)O)SC1.
What is the InChIKey of 6-(carboxymethylsulfanyl)-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylic acid?
The InChIKey is YXCNHFWPIRONER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4S2/c1-6-3-10(9(13)14,15-4-7(6)2)16-5-8(11)12/h3-5H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 6-(carboxymethylsulfanyl)-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylic acid?
6-(carboxymethylsulfanyl)-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylic acid has a molecular weight of 262.35 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(carboxymethylsulfanyl)-3,4-dimethyl-2,5-dihydrothiopyran-6-carboxylic acid is sourced from PubChem (CID 10801454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).