(3aR,6aS)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione

C11H10BrNO2S3 — CID 7041660

IUPAC(3aR,6aS)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione
SMILESO=S1(=O)C[C@@H]2[C@@H](C1)SC(=S)N2c1cccc(Br)c1
InChIInChI=1S/C11H10BrNO2S3/c12-7-2-1-3-8(4-7)13-9-5-18(14,15)6-10(9)17-11(13)16/h1-4,9-10H,5-6H2/t9-,10-/m1/s1
InChIKeyNWJUKTDRHCWACL-NXEZZACHSA-N
MW364.31 g/mol
LogP2.45
Rot. Bonds1

About (3aR,6aS)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione

(3aR,6aS)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione (PubChem CID 7041660) has the molecular formula C11H10BrNO2S3 and a molecular weight of 364.31 g/mol. Its IUPAC name is (3aR,6aS)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione.

Molecular Properties

Compound Name(3aR,6aS)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione
PubChem CID7041660
Molecular FormulaC11H10BrNO2S3
Molecular Weight364.31 g/mol
Exact Mass362.91
IUPAC Name(3aR,6aS)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione
SMILESO=S1(=O)C[C@@H]2[C@@H](C1)SC(=S)N2c1cccc(Br)c1
InChIInChI=1S/C11H10BrNO2S3/c12-7-2-1-3-8(4-7)13-9-5-18(14,15)6-10(9)17-11(13)16/h1-4,9-10H,5-6H2/t9-,10-/m1/s1
InChIKeyNWJUKTDRHCWACL-NXEZZACHSA-N
XLogP2.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6aS)-3-(3-hydroxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione
CID 7041663
(3aS,6aS)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 7584214
3-(3-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione
CID 3316268
N-[3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide
CID 4899334
N-[(3aR,6aS)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methoxyacetamide
CID 41091959
(2S)-N-[(3aR,6aR)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylbutanamide
CID 51860784
N-[3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide
CID 43837980
N-[(3aS,6aR)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide
CID 39879055
1-(3-bromophenyl)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 4749554
N-[(3aS,6aS)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-methoxyphenyl)acetamide
CID 39738051
N-[(3aS,6aS)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide
CID 98190956
(3aS,6aS)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 99643662

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione?
The IUPAC name of (3aR,6aS)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione (CID 7041660) is (3aR,6aS)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione.
What is the SMILES notation for (3aR,6aS)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione?
The canonical SMILES for (3aR,6aS)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione is O=S1(=O)C[C@@H]2[C@@H](C1)SC(=S)N2c1cccc(Br)c1.
What is the InChIKey of (3aR,6aS)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione?
The InChIKey is NWJUKTDRHCWACL-NXEZZACHSA-N. The full InChI is InChI=1S/C11H10BrNO2S3/c12-7-2-1-3-8(4-7)13-9-5-18(14,15)6-10(9)17-11(13)16/h1-4,9-10H,5-6H2/t9-,10-/m1/s1.
What are the key properties of (3aR,6aS)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione?
(3aR,6aS)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione has a molecular weight of 364.31 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione is sourced from PubChem (CID 7041660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).