(1S,6S)-6-cyano-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylic acid

C9H11NO3S — CID 10822473

IUPAC(1S,6S)-6-cyano-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylic acid
SMILESCC1=C(C)C[C@](C#N)(C(=O)O)[S@@](=O)C1
InChIInChI=1S/C9H11NO3S/c1-6-3-9(5-10,8(11)12)14(13)4-7(6)2/h3-4H2,1-2H3,(H,11,12)/t9-,14-/m0/s1
InChIKeyZSWOLRFCYAVQMM-XPTSAGLGSA-N
MW213.26 g/mol
LogP0.82
Rot. Bonds1

About (1S,6S)-6-cyano-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylic acid

(1S,6S)-6-cyano-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylic acid (PubChem CID 10822473) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is (1S,6S)-6-cyano-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-cyano-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylic acid
PubChem CID10822473
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name(1S,6S)-6-cyano-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylic acid
SMILESCC1=C(C)C[C@](C#N)(C(=O)O)[S@@](=O)C1
InChIInChI=1S/C9H11NO3S/c1-6-3-9(5-10,8(11)12)14(13)4-7(6)2/h3-4H2,1-2H3,(H,11,12)/t9-,14-/m0/s1
InChIKeyZSWOLRFCYAVQMM-XPTSAGLGSA-N
XLogP0.82
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (1S,6S)-6-cyano-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylic acid?
The IUPAC name of (1S,6S)-6-cyano-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylic acid (CID 10822473) is (1S,6S)-6-cyano-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-cyano-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylic acid?
The canonical SMILES for (1S,6S)-6-cyano-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylic acid is CC1=C(C)C[C@](C#N)(C(=O)O)[S@@](=O)C1.
What is the InChIKey of (1S,6S)-6-cyano-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylic acid?
The InChIKey is ZSWOLRFCYAVQMM-XPTSAGLGSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-6-3-9(5-10,8(11)12)14(13)4-7(6)2/h3-4H2,1-2H3,(H,11,12)/t9-,14-/m0/s1.
What are the key properties of (1S,6S)-6-cyano-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylic acid?
(1S,6S)-6-cyano-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylic acid has a molecular weight of 213.26 g/mol, XLogP of 0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-cyano-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6-carboxylic acid is sourced from PubChem (CID 10822473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).