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

C13H15NS — CID 12652751

IUPAC(3aS,7aR)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole
SMILESc1ccc(C2=N[C@H]3CCCC[C@H]3S2)cc1
InChIInChI=1S/C13H15NS/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-3,6-7,11-12H,4-5,8-9H2/t11-,12+/m0/s1
InChIKeySFRQTBQMIUARDJ-NWDGAFQWSA-N
MW217.34 g/mol
LogP3.49
Rot. Bonds1

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

(3aS,7aR)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole (PubChem CID 12652751) has the molecular formula C13H15NS and a molecular weight of 217.34 g/mol. Its IUPAC name is (3aS,7aR)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole.

Molecular Properties

Compound Name(3aS,7aR)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole
PubChem CID12652751
Molecular FormulaC13H15NS
Molecular Weight217.34 g/mol
Exact Mass217.09
IUPAC Name(3aS,7aR)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole
SMILESc1ccc(C2=N[C@H]3CCCC[C@H]3S2)cc1
InChIInChI=1S/C13H15NS/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-3,6-7,11-12H,4-5,8-9H2/t11-,12+/m0/s1
InChIKeySFRQTBQMIUARDJ-NWDGAFQWSA-N
XLogP3.49
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole?
The IUPAC name of (3aS,7aR)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole (CID 12652751) is (3aS,7aR)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole.
What is the SMILES notation for (3aS,7aR)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole?
The canonical SMILES for (3aS,7aR)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole is c1ccc(C2=N[C@H]3CCCC[C@H]3S2)cc1.
What is the InChIKey of (3aS,7aR)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole?
The InChIKey is SFRQTBQMIUARDJ-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H15NS/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-3,6-7,11-12H,4-5,8-9H2/t11-,12+/m0/s1.
What are the key properties of (3aS,7aR)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole?
(3aS,7aR)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole has a molecular weight of 217.34 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole is sourced from PubChem (CID 12652751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).