(3aR,7aS)-5-tert-butyl-3,3a,4,6,7,7a-hexahydro-2H-thieno[3,2-c]pyridine

C11H21NS — CID 54150037

IUPAC(3aR,7aS)-5-tert-butyl-3,3a,4,6,7,7a-hexahydro-2H-thieno[3,2-c]pyridine
SMILESCC(C)(C)N1CC[C@@H]2SCC[C@@H]2C1
InChIInChI=1S/C11H21NS/c1-11(2,3)12-6-4-10-9(8-12)5-7-13-10/h9-10H,4-8H2,1-3H3/t9-,10+/m1/s1
InChIKeyOHCFDXPIQHKFQK-ZJUUUORDSA-N
MW199.36 g/mol
LogP2.61
Rot. Bonds

About (3aR,7aS)-5-tert-butyl-3,3a,4,6,7,7a-hexahydro-2H-thieno[3,2-c]pyridine

(3aR,7aS)-5-tert-butyl-3,3a,4,6,7,7a-hexahydro-2H-thieno[3,2-c]pyridine (PubChem CID 54150037) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is (3aR,7aS)-5-tert-butyl-3,3a,4,6,7,7a-hexahydro-2H-thieno[3,2-c]pyridine.

Molecular Properties

Compound Name(3aR,7aS)-5-tert-butyl-3,3a,4,6,7,7a-hexahydro-2H-thieno[3,2-c]pyridine
PubChem CID54150037
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name(3aR,7aS)-5-tert-butyl-3,3a,4,6,7,7a-hexahydro-2H-thieno[3,2-c]pyridine
SMILESCC(C)(C)N1CC[C@@H]2SCC[C@@H]2C1
InChIInChI=1S/C11H21NS/c1-11(2,3)12-6-4-10-9(8-12)5-7-13-10/h9-10H,4-8H2,1-3H3/t9-,10+/m1/s1
InChIKeyOHCFDXPIQHKFQK-ZJUUUORDSA-N
XLogP2.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR,7aS)-5-tert-butyl-3,3a,4,6,7,7a-hexahydro-2H-thieno[3,2-c]pyridine with MolForge

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Launch Full Analysis

Related Compounds

3,3-Dimethylperhydrothiazolo[3,2-a]-pyridine
CID 15621307
2,8-Dimethyl-1-thia-8-azaspiro[4.5]decane
CID 58516172
1,2-ditert-butyl-3,3a,4,5,7,7a-hexahydro-2H-thiopyrano[3,4-b]pyrrole
CID 58963047
1,2-ditert-butyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]pyrrole
CID 58963108
5,6-ditert-butyl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole
CID 68377011
6,7-ditert-butyl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole
CID 68377019
1,2-ditert-butyl-3,3a,4,6,7,7a-hexahydro-1H-thiopyrano[3,4-c]pyrrole
CID 68377021
6,7-diethyl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole
CID 68404761
2-tert-butyl-3-ethyl-3,3a,4,6,7,7a-hexahydro-1H-thiopyrano[3,4-c]pyrrole
CID 68404763
2-ethyl-1-(2-methylbutan-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-thiopyrano[3,4-b]pyrrole
CID 70953573
2-tert-butyl-1-ethyl-3,3a,4,6,7,7a-hexahydro-1H-thiopyrano[3,4-c]pyrrole
CID 70953706
7-methyl-3,3a,4,5,6,7a-hexahydro-2H-thieno[2,3-b]pyridine
CID 89258245

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-5-tert-butyl-3,3a,4,6,7,7a-hexahydro-2H-thieno[3,2-c]pyridine?
The IUPAC name of (3aR,7aS)-5-tert-butyl-3,3a,4,6,7,7a-hexahydro-2H-thieno[3,2-c]pyridine (CID 54150037) is (3aR,7aS)-5-tert-butyl-3,3a,4,6,7,7a-hexahydro-2H-thieno[3,2-c]pyridine.
What is the SMILES notation for (3aR,7aS)-5-tert-butyl-3,3a,4,6,7,7a-hexahydro-2H-thieno[3,2-c]pyridine?
The canonical SMILES for (3aR,7aS)-5-tert-butyl-3,3a,4,6,7,7a-hexahydro-2H-thieno[3,2-c]pyridine is CC(C)(C)N1CC[C@@H]2SCC[C@@H]2C1.
What is the InChIKey of (3aR,7aS)-5-tert-butyl-3,3a,4,6,7,7a-hexahydro-2H-thieno[3,2-c]pyridine?
The InChIKey is OHCFDXPIQHKFQK-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H21NS/c1-11(2,3)12-6-4-10-9(8-12)5-7-13-10/h9-10H,4-8H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of (3aR,7aS)-5-tert-butyl-3,3a,4,6,7,7a-hexahydro-2H-thieno[3,2-c]pyridine?
(3aR,7aS)-5-tert-butyl-3,3a,4,6,7,7a-hexahydro-2H-thieno[3,2-c]pyridine has a molecular weight of 199.36 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-5-tert-butyl-3,3a,4,6,7,7a-hexahydro-2H-thieno[3,2-c]pyridine is sourced from PubChem (CID 54150037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).