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

C10H19NS — CID 23266418

IUPAC(3aS,7aS)-2,2,3-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole
SMILESCN1[C@H]2CCCC[C@@H]2SC1(C)C
InChIInChI=1S/C10H19NS/c1-10(2)11(3)8-6-4-5-7-9(8)12-10/h8-9H,4-7H2,1-3H3/t8-,9-/m0/s1
InChIKeyUXADSLSTNRLOEJ-IUCAKERBSA-N
MW185.34 g/mol
LogP2.71
Rot. Bonds

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

(3aS,7aS)-2,2,3-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole (PubChem CID 23266418) has the molecular formula C10H19NS and a molecular weight of 185.34 g/mol. Its IUPAC name is (3aS,7aS)-2,2,3-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole.

Molecular Properties

Compound Name(3aS,7aS)-2,2,3-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole
PubChem CID23266418
Molecular FormulaC10H19NS
Molecular Weight185.34 g/mol
Exact Mass185.12
IUPAC Name(3aS,7aS)-2,2,3-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole
SMILESCN1[C@H]2CCCC[C@@H]2SC1(C)C
InChIInChI=1S/C10H19NS/c1-10(2)11(3)8-6-4-5-7-9(8)12-10/h8-9H,4-7H2,1-3H3/t8-,9-/m0/s1
InChIKeyUXADSLSTNRLOEJ-IUCAKERBSA-N
XLogP2.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.34
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2,2,3-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole?
The IUPAC name of (3aS,7aS)-2,2,3-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole (CID 23266418) is (3aS,7aS)-2,2,3-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole.
What is the SMILES notation for (3aS,7aS)-2,2,3-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole?
The canonical SMILES for (3aS,7aS)-2,2,3-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole is CN1[C@H]2CCCC[C@@H]2SC1(C)C.
What is the InChIKey of (3aS,7aS)-2,2,3-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole?
The InChIKey is UXADSLSTNRLOEJ-IUCAKERBSA-N. The full InChI is InChI=1S/C10H19NS/c1-10(2)11(3)8-6-4-5-7-9(8)12-10/h8-9H,4-7H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of (3aS,7aS)-2,2,3-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole?
(3aS,7aS)-2,2,3-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole has a molecular weight of 185.34 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2,2,3-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole is sourced from PubChem (CID 23266418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).