(3aS,6aR)-3-(3-hydroxyphenyl)-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione

C12H13NO3S3 — CID 2412279

IUPAC(3aS,6aR)-3-(3-hydroxyphenyl)-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione
SMILESC[C@]12CS(=O)(=O)C[C@@H]1SC(=S)N2c1cccc(O)c1
InChIInChI=1S/C12H13NO3S3/c1-12-7-19(15,16)6-10(12)18-11(17)13(12)8-3-2-4-9(14)5-8/h2-5,10,14H,6-7H2,1H3/t10-,12-/m0/s1
InChIKeyYRLWHKWDKPOVLN-JQWIXIFHSA-N
MW315.44 g/mol
LogP1.79
Rot. Bonds1

About (3aS,6aR)-3-(3-hydroxyphenyl)-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione

(3aS,6aR)-3-(3-hydroxyphenyl)-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione (PubChem CID 2412279) has the molecular formula C12H13NO3S3 and a molecular weight of 315.44 g/mol. Its IUPAC name is (3aS,6aR)-3-(3-hydroxyphenyl)-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione.

Molecular Properties

Compound Name(3aS,6aR)-3-(3-hydroxyphenyl)-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione
PubChem CID2412279
Molecular FormulaC12H13NO3S3
Molecular Weight315.44 g/mol
Exact Mass315.01
IUPAC Name(3aS,6aR)-3-(3-hydroxyphenyl)-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione
SMILESC[C@]12CS(=O)(=O)C[C@@H]1SC(=S)N2c1cccc(O)c1
InChIInChI=1S/C12H13NO3S3/c1-12-7-19(15,16)6-10(12)18-11(17)13(12)8-3-2-4-9(14)5-8/h2-5,10,14H,6-7H2,1H3/t10-,12-/m0/s1
InChIKeyYRLWHKWDKPOVLN-JQWIXIFHSA-N
XLogP1.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,6aR)-3-(3-hydroxyphenyl)-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione with MolForge

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Related Compounds

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CID 51493630
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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-(3-hydroxyphenyl)-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione?
The IUPAC name of (3aS,6aR)-3-(3-hydroxyphenyl)-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione (CID 2412279) is (3aS,6aR)-3-(3-hydroxyphenyl)-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione.
What is the SMILES notation for (3aS,6aR)-3-(3-hydroxyphenyl)-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione?
The canonical SMILES for (3aS,6aR)-3-(3-hydroxyphenyl)-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione is C[C@]12CS(=O)(=O)C[C@@H]1SC(=S)N2c1cccc(O)c1.
What is the InChIKey of (3aS,6aR)-3-(3-hydroxyphenyl)-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione?
The InChIKey is YRLWHKWDKPOVLN-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H13NO3S3/c1-12-7-19(15,16)6-10(12)18-11(17)13(12)8-3-2-4-9(14)5-8/h2-5,10,14H,6-7H2,1H3/t10-,12-/m0/s1.
What are the key properties of (3aS,6aR)-3-(3-hydroxyphenyl)-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione?
(3aS,6aR)-3-(3-hydroxyphenyl)-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione has a molecular weight of 315.44 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-(3-hydroxyphenyl)-3a-methyl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione is sourced from PubChem (CID 2412279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).