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

C11H11NO3S3 — CID 7041663

IUPAC(3aR,6aS)-3-(3-hydroxyphenyl)-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(O)c1
InChIInChI=1S/C11H11NO3S3/c13-8-3-1-2-7(4-8)12-9-5-18(14,15)6-10(9)17-11(12)16/h1-4,9-10,13H,5-6H2/t9-,10-/m1/s1
InChIKeyPZOXVLAOSAAIKU-NXEZZACHSA-N
MW301.41 g/mol
LogP1.40
Rot. Bonds1

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

(3aR,6aS)-3-(3-hydroxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione (PubChem CID 7041663) has the molecular formula C11H11NO3S3 and a molecular weight of 301.41 g/mol. Its IUPAC name is (3aR,6aS)-3-(3-hydroxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione.

Molecular Properties

Compound Name(3aR,6aS)-3-(3-hydroxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione
PubChem CID7041663
Molecular FormulaC11H11NO3S3
Molecular Weight301.41 g/mol
Exact Mass300.99
IUPAC Name(3aR,6aS)-3-(3-hydroxyphenyl)-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(O)c1
InChIInChI=1S/C11H11NO3S3/c13-8-3-1-2-7(4-8)12-9-5-18(14,15)6-10(9)17-11(12)16/h1-4,9-10,13H,5-6H2/t9-,10-/m1/s1
InChIKeyPZOXVLAOSAAIKU-NXEZZACHSA-N
XLogP1.40
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6aS)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione
CID 7041660
3-(3-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione
CID 3316268
(3aS,6aS)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 7584214
(3aS,6aS)-3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-imine
CID 99643662
N-[(3aR,6aR)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 11908063
(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
N-[3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
CID 43839048
N-[(3aS,6aS)-3-(3-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
CID 7633707
N-[(3aS,6aS)-3-(3-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2,2-dimethylpropanamide
CID 7657390
N-[(3aR,6aR)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]benzamide
CID 7312494
N-[3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylpropanamide
CID 4899334
4-[[(3aS,6aR)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
CID 40632007

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-(3-hydroxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione?
The IUPAC name of (3aR,6aS)-3-(3-hydroxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione (CID 7041663) is (3aR,6aS)-3-(3-hydroxyphenyl)-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-hydroxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione?
The canonical SMILES for (3aR,6aS)-3-(3-hydroxyphenyl)-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(O)c1.
What is the InChIKey of (3aR,6aS)-3-(3-hydroxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione?
The InChIKey is PZOXVLAOSAAIKU-NXEZZACHSA-N. The full InChI is InChI=1S/C11H11NO3S3/c13-8-3-1-2-7(4-8)12-9-5-18(14,15)6-10(9)17-11(12)16/h1-4,9-10,13H,5-6H2/t9-,10-/m1/s1.
What are the key properties of (3aR,6aS)-3-(3-hydroxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione?
(3aR,6aS)-3-(3-hydroxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione has a molecular weight of 301.41 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3-(3-hydroxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazole-2-thione is sourced from PubChem (CID 7041663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).