(1R,3aR,4S,7aR)-4-methyl-1-(4-methylphenyl)-3a,4,7,7a-tetrahydro-1,2-benzothiazol-3-one

C15H17NOS — CID 11065150

IUPAC(1R,3aR,4S,7aR)-4-methyl-1-(4-methylphenyl)-3a,4,7,7a-tetrahydro-1,2-benzothiazol-3-one
SMILESCc1ccc([S@@]2=NC(=O)[C@@H]3[C@H]2CC=C[C@@H]3C)cc1
InChIInChI=1S/C15H17NOS/c1-10-6-8-12(9-7-10)18-13-5-3-4-11(2)14(13)15(17)16-18/h3-4,6-9,11,13-14H,5H2,1-2H3/t11-,13+,14-,18-/m0/s1
InChIKeyFSLRRNMRFBWIMD-KTMFAHBVSA-N
MW259.37 g/mol
LogP3.28
Rot. Bonds1

About (1R,3aR,4S,7aR)-4-methyl-1-(4-methylphenyl)-3a,4,7,7a-tetrahydro-1,2-benzothiazol-3-one

(1R,3aR,4S,7aR)-4-methyl-1-(4-methylphenyl)-3a,4,7,7a-tetrahydro-1,2-benzothiazol-3-one (PubChem CID 11065150) has the molecular formula C15H17NOS and a molecular weight of 259.37 g/mol. Its IUPAC name is (1R,3aR,4S,7aR)-4-methyl-1-(4-methylphenyl)-3a,4,7,7a-tetrahydro-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name(1R,3aR,4S,7aR)-4-methyl-1-(4-methylphenyl)-3a,4,7,7a-tetrahydro-1,2-benzothiazol-3-one
PubChem CID11065150
Molecular FormulaC15H17NOS
Molecular Weight259.37 g/mol
Exact Mass259.10
IUPAC Name(1R,3aR,4S,7aR)-4-methyl-1-(4-methylphenyl)-3a,4,7,7a-tetrahydro-1,2-benzothiazol-3-one
SMILESCc1ccc([S@@]2=NC(=O)[C@@H]3[C@H]2CC=C[C@@H]3C)cc1
InChIInChI=1S/C15H17NOS/c1-10-6-8-12(9-7-10)18-13-5-3-4-11(2)14(13)15(17)16-18/h3-4,6-9,11,13-14H,5H2,1-2H3/t11-,13+,14-,18-/m0/s1
InChIKeyFSLRRNMRFBWIMD-KTMFAHBVSA-N
XLogP3.28
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (1R,3aR,4S,7aR)-4-methyl-1-(4-methylphenyl)-3a,4,7,7a-tetrahydro-1,2-benzothiazol-3-one?
The IUPAC name of (1R,3aR,4S,7aR)-4-methyl-1-(4-methylphenyl)-3a,4,7,7a-tetrahydro-1,2-benzothiazol-3-one (CID 11065150) is (1R,3aR,4S,7aR)-4-methyl-1-(4-methylphenyl)-3a,4,7,7a-tetrahydro-1,2-benzothiazol-3-one.
What is the SMILES notation for (1R,3aR,4S,7aR)-4-methyl-1-(4-methylphenyl)-3a,4,7,7a-tetrahydro-1,2-benzothiazol-3-one?
The canonical SMILES for (1R,3aR,4S,7aR)-4-methyl-1-(4-methylphenyl)-3a,4,7,7a-tetrahydro-1,2-benzothiazol-3-one is Cc1ccc([S@@]2=NC(=O)[C@@H]3[C@H]2CC=C[C@@H]3C)cc1.
What is the InChIKey of (1R,3aR,4S,7aR)-4-methyl-1-(4-methylphenyl)-3a,4,7,7a-tetrahydro-1,2-benzothiazol-3-one?
The InChIKey is FSLRRNMRFBWIMD-KTMFAHBVSA-N. The full InChI is InChI=1S/C15H17NOS/c1-10-6-8-12(9-7-10)18-13-5-3-4-11(2)14(13)15(17)16-18/h3-4,6-9,11,13-14H,5H2,1-2H3/t11-,13+,14-,18-/m0/s1.
What are the key properties of (1R,3aR,4S,7aR)-4-methyl-1-(4-methylphenyl)-3a,4,7,7a-tetrahydro-1,2-benzothiazol-3-one?
(1R,3aR,4S,7aR)-4-methyl-1-(4-methylphenyl)-3a,4,7,7a-tetrahydro-1,2-benzothiazol-3-one has a molecular weight of 259.37 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4S,7aR)-4-methyl-1-(4-methylphenyl)-3a,4,7,7a-tetrahydro-1,2-benzothiazol-3-one is sourced from PubChem (CID 11065150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).