(3aR,5R,6R,7aS)-5,6-dimethyl-2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole

C15H19NS — CID 13425508

IUPAC(3aR,5R,6R,7aS)-5,6-dimethyl-2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole
SMILESC[C@@H]1C[C@@H]2SC(c3ccccc3)=N[C@@H]2C[C@H]1C
InChIInChI=1S/C15H19NS/c1-10-8-13-14(9-11(10)2)17-15(16-13)12-6-4-3-5-7-12/h3-7,10-11,13-14H,8-9H2,1-2H3/t10-,11-,13-,14+/m1/s1
InChIKeyAASXMLCMBYNSLT-OXHZDVMGSA-N
MW245.39 g/mol
LogP3.98
Rot. Bonds1

About (3aR,5R,6R,7aS)-5,6-dimethyl-2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole

(3aR,5R,6R,7aS)-5,6-dimethyl-2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole (PubChem CID 13425508) has the molecular formula C15H19NS and a molecular weight of 245.39 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-5,6-dimethyl-2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-5,6-dimethyl-2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole
PubChem CID13425508
Molecular FormulaC15H19NS
Molecular Weight245.39 g/mol
Exact Mass245.12
IUPAC Name(3aR,5R,6R,7aS)-5,6-dimethyl-2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole
SMILESC[C@@H]1C[C@@H]2SC(c3ccccc3)=N[C@@H]2C[C@H]1C
InChIInChI=1S/C15H19NS/c1-10-8-13-14(9-11(10)2)17-15(16-13)12-6-4-3-5-7-12/h3-7,10-11,13-14H,8-9H2,1-2H3/t10-,11-,13-,14+/m1/s1
InChIKeyAASXMLCMBYNSLT-OXHZDVMGSA-N
XLogP3.98
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-5,6-dimethyl-2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole?
The IUPAC name of (3aR,5R,6R,7aS)-5,6-dimethyl-2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole (CID 13425508) is (3aR,5R,6R,7aS)-5,6-dimethyl-2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole.
What is the SMILES notation for (3aR,5R,6R,7aS)-5,6-dimethyl-2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole?
The canonical SMILES for (3aR,5R,6R,7aS)-5,6-dimethyl-2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole is C[C@@H]1C[C@@H]2SC(c3ccccc3)=N[C@@H]2C[C@H]1C.
What is the InChIKey of (3aR,5R,6R,7aS)-5,6-dimethyl-2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole?
The InChIKey is AASXMLCMBYNSLT-OXHZDVMGSA-N. The full InChI is InChI=1S/C15H19NS/c1-10-8-13-14(9-11(10)2)17-15(16-13)12-6-4-3-5-7-12/h3-7,10-11,13-14H,8-9H2,1-2H3/t10-,11-,13-,14+/m1/s1.
What are the key properties of (3aR,5R,6R,7aS)-5,6-dimethyl-2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole?
(3aR,5R,6R,7aS)-5,6-dimethyl-2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole has a molecular weight of 245.39 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-5,6-dimethyl-2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole is sourced from PubChem (CID 13425508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).