(2R,3aR,7aS)-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzothiazole

C8H13NS — CID 89325437

IUPAC(2R,3aR,7aS)-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzothiazole
SMILESC[C@@H]1N[C@@H]2CC=CC[C@@H]2S1
InChIInChI=1S/C8H13NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-3,6-9H,4-5H2,1H3/t6-,7-,8+/m1/s1
InChIKeySGJYUVBJFIFKBT-PRJMDXOYSA-N
MW155.27 g/mol
LogP1.76
Rot. Bonds

About (2R,3aR,7aS)-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzothiazole

(2R,3aR,7aS)-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzothiazole (PubChem CID 89325437) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is (2R,3aR,7aS)-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzothiazole.

Molecular Properties

Compound Name(2R,3aR,7aS)-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzothiazole
PubChem CID89325437
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name(2R,3aR,7aS)-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzothiazole
SMILESC[C@@H]1N[C@@H]2CC=CC[C@@H]2S1
InChIInChI=1S/C8H13NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-3,6-9H,4-5H2,1H3/t6-,7-,8+/m1/s1
InChIKeySGJYUVBJFIFKBT-PRJMDXOYSA-N
XLogP1.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2R,3aR,7aS)-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzothiazole?
The IUPAC name of (2R,3aR,7aS)-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzothiazole (CID 89325437) is (2R,3aR,7aS)-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzothiazole.
What is the SMILES notation for (2R,3aR,7aS)-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzothiazole?
The canonical SMILES for (2R,3aR,7aS)-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzothiazole is C[C@@H]1N[C@@H]2CC=CC[C@@H]2S1.
What is the InChIKey of (2R,3aR,7aS)-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzothiazole?
The InChIKey is SGJYUVBJFIFKBT-PRJMDXOYSA-N. The full InChI is InChI=1S/C8H13NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-3,6-9H,4-5H2,1H3/t6-,7-,8+/m1/s1.
What are the key properties of (2R,3aR,7aS)-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzothiazole?
(2R,3aR,7aS)-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzothiazole has a molecular weight of 155.27 g/mol, XLogP of 1.76, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,7aS)-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzothiazole is sourced from PubChem (CID 89325437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).