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

C16H15NO2S3 — CID 51493630

IUPAC(3aS,6aR)-3a-methyl-3-naphthalen-2-yl-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)N2c1ccc2ccccc2c1
InChIInChI=1S/C16H15NO2S3/c1-16-10-22(18,19)9-14(16)21-15(20)17(16)13-7-6-11-4-2-3-5-12(11)8-13/h2-8,14H,9-10H2,1H3/t14-,16-/m0/s1
InChIKeyRTTMITPPNKPTFY-HOCLYGCPSA-N
MW349.50 g/mol
LogP3.23
Rot. Bonds1

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

(3aS,6aR)-3a-methyl-3-naphthalen-2-yl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione (PubChem CID 51493630) has the molecular formula C16H15NO2S3 and a molecular weight of 349.50 g/mol. Its IUPAC name is (3aS,6aR)-3a-methyl-3-naphthalen-2-yl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione.

Molecular Properties

Compound Name(3aS,6aR)-3a-methyl-3-naphthalen-2-yl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione
PubChem CID51493630
Molecular FormulaC16H15NO2S3
Molecular Weight349.50 g/mol
Exact Mass349.03
IUPAC Name(3aS,6aR)-3a-methyl-3-naphthalen-2-yl-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)N2c1ccc2ccccc2c1
InChIInChI=1S/C16H15NO2S3/c1-16-10-22(18,19)9-14(16)21-15(20)17(16)13-7-6-11-4-2-3-5-12(11)8-13/h2-8,14H,9-10H2,1H3/t14-,16-/m0/s1
InChIKeyRTTMITPPNKPTFY-HOCLYGCPSA-N
XLogP3.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3a-methyl-3-naphthalen-2-yl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione?
The IUPAC name of (3aS,6aR)-3a-methyl-3-naphthalen-2-yl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione (CID 51493630) is (3aS,6aR)-3a-methyl-3-naphthalen-2-yl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione.
What is the SMILES notation for (3aS,6aR)-3a-methyl-3-naphthalen-2-yl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione?
The canonical SMILES for (3aS,6aR)-3a-methyl-3-naphthalen-2-yl-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)N2c1ccc2ccccc2c1.
What is the InChIKey of (3aS,6aR)-3a-methyl-3-naphthalen-2-yl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione?
The InChIKey is RTTMITPPNKPTFY-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H15NO2S3/c1-16-10-22(18,19)9-14(16)21-15(20)17(16)13-7-6-11-4-2-3-5-12(11)8-13/h2-8,14H,9-10H2,1H3/t14-,16-/m0/s1.
What are the key properties of (3aS,6aR)-3a-methyl-3-naphthalen-2-yl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione?
(3aS,6aR)-3a-methyl-3-naphthalen-2-yl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione has a molecular weight of 349.50 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3a-methyl-3-naphthalen-2-yl-5,5-dioxo-6,6a-dihydro-4H-thieno[3,4-d][1,3]thiazole-2-thione is sourced from PubChem (CID 51493630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).