3,8-dimethyl-8-propan-2-yl-3-azabicyclo[3.2.1]octane;(1S,5R)-3-propan-2-yl-8-thiabicyclo[3.2.1]octan-3-ol;bis((1R,5R)-3-propan-2-yl-8-thiabicyclo[3.2.1]octan-3-ol)

C42H77NO3S3 — CID 158356321

IUPAC3,8-dimethyl-8-propan-2-yl-3-azabicyclo[3.2.1]octane;(1S,5R)-3-propan-2-yl-8-thiabicyclo[3.2.1]octan-3-ol;bis((1R,5R)-3-propan-2-yl-8-thiabicyclo[3.2.1]octan-3-ol)
SMILESCC(C)C1(C)C2CCC1CN(C)C2.CC(C)C1(O)C[C@H]2CC[C@@H](C1)S2.CC(C)C1(O)C[C@H]2CC[C@H](C1)S2.CC(C)C1(O)C[C@H]2CC[C@H](C1)S2
InChIInChI=1S/C12H23N.3C10H18OS/c1-9(2)12(3)10-5-6-11(12)8-13(4)7-10;3*1-7(2)10(11)5-8-3-4-9(6-10)12-8/h9-11H,5-8H2,1-4H3;3*7-9,11H,3-6H2,1-2H3/t;8-,9+,10?;2*8-,9-/m..11/s1
InChIKeyGSXQFKDWUWTQFC-FURJCPNLSA-N
MW740.28 g/mol
LogP9.91
Rot. Bonds4

About 3,8-dimethyl-8-propan-2-yl-3-azabicyclo[3.2.1]octane;(1S,5R)-3-propan-2-yl-8-thiabicyclo[3.2.1]octan-3-ol;bis((1R,5R)-3-propan-2-yl-8-thiabicyclo[3.2.1]octan-3-ol)

3,8-dimethyl-8-propan-2-yl-3-azabicyclo[3.2.1]octane;(1S,5R)-3-propan-2-yl-8-thiabicyclo[3.2.1]octan-3-ol;bis((1R,5R)-3-propan-2-yl-8-thiabicyclo[3.2.1]octan-3-ol) (PubChem CID 158356321) has the molecular formula C42H77NO3S3 and a molecular weight of 740.28 g/mol. Its IUPAC name is 3,8-dimethyl-8-propan-2-yl-3-azabicyclo[3.2.1]octane;(1S,5R)-3-propan-2-yl-8-thiabicyclo[3.2.1]octan-3-ol;bis((1R,5R)-3-propan-2-yl-8-thiabicyclo[3.2.1]octan-3-ol).

Molecular Properties

Compound Name3,8-dimethyl-8-propan-2-yl-3-azabicyclo[3.2.1]octane;(1S,5R)-3-propan-2-yl-8-thiabicyclo[3.2.1]octan-3-ol;bis((1R,5R)-3-propan-2-yl-8-thiabicyclo[3.2.1]octan-3-ol)
PubChem CID158356321
Molecular FormulaC42H77NO3S3
Molecular Weight740.28 g/mol
Exact Mass739.51
IUPAC Name3,8-dimethyl-8-propan-2-yl-3-azabicyclo[3.2.1]octane;(1S,5R)-3-propan-2-yl-8-thiabicyclo[3.2.1]octan-3-ol;bis((1R,5R)-3-propan-2-yl-8-thiabicyclo[3.2.1]octan-3-ol)
SMILESCC(C)C1(C)C2CCC1CN(C)C2.CC(C)C1(O)C[C@H]2CC[C@@H](C1)S2.CC(C)C1(O)C[C@H]2CC[C@H](C1)S2.CC(C)C1(O)C[C@H]2CC[C@H](C1)S2
InChIInChI=1S/C12H23N.3C10H18OS/c1-9(2)12(3)10-5-6-11(12)8-13(4)7-10;3*1-7(2)10(11)5-8-3-4-9(6-10)12-8/h9-11H,5-8H2,1-4H3;3*7-9,11H,3-6H2,1-2H3/t;8-,9+,10?;2*8-,9-/m..11/s1
InChIKeyGSXQFKDWUWTQFC-FURJCPNLSA-N
XLogP9.91
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.28
LogP ≤ 59.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3,8-dimethyl-8-propan-2-yl-3-azabicyclo[3.2.1]octane;(1S,5R)-3-propan-2-yl-8-thiabicyclo[3.2.1]octan-3-ol;bis((1R,5R)-3-propan-2-yl-8-thiabicyclo[3.2.1]octan-3-ol) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,8-dimethyl-8-propan-2-yl-3-azabicyclo[3.2.1]octane;(1S,5R)-3-propan-2-yl-8-thiabicyclo[3.2.1]octan-3-ol;bis((1R,5R)-3-propan-2-yl-8-thiabicyclo[3.2.1]octan-3-ol)?
The IUPAC name of 3,8-dimethyl-8-propan-2-yl-3-azabicyclo[3.2.1]octane;(1S,5R)-3-propan-2-yl-8-thiabicyclo[3.2.1]octan-3-ol;bis((1R,5R)-3-propan-2-yl-8-thiabicyclo[3.2.1]octan-3-ol) (CID 158356321) is 3,8-dimethyl-8-propan-2-yl-3-azabicyclo[3.2.1]octane;(1S,5R)-3-propan-2-yl-8-thiabicyclo[3.2.1]octan-3-ol;bis((1R,5R)-3-propan-2-yl-8-thiabicyclo[3.2.1]octan-3-ol).
What is the SMILES notation for 3,8-dimethyl-8-propan-2-yl-3-azabicyclo[3.2.1]octane;(1S,5R)-3-propan-2-yl-8-thiabicyclo[3.2.1]octan-3-ol;bis((1R,5R)-3-propan-2-yl-8-thiabicyclo[3.2.1]octan-3-ol)?
The canonical SMILES for 3,8-dimethyl-8-propan-2-yl-3-azabicyclo[3.2.1]octane;(1S,5R)-3-propan-2-yl-8-thiabicyclo[3.2.1]octan-3-ol;bis((1R,5R)-3-propan-2-yl-8-thiabicyclo[3.2.1]octan-3-ol) is CC(C)C1(C)C2CCC1CN(C)C2.CC(C)C1(O)C[C@H]2CC[C@@H](C1)S2.CC(C)C1(O)C[C@H]2CC[C@H](C1)S2.CC(C)C1(O)C[C@H]2CC[C@H](C1)S2.
What is the InChIKey of 3,8-dimethyl-8-propan-2-yl-3-azabicyclo[3.2.1]octane;(1S,5R)-3-propan-2-yl-8-thiabicyclo[3.2.1]octan-3-ol;bis((1R,5R)-3-propan-2-yl-8-thiabicyclo[3.2.1]octan-3-ol)?
The InChIKey is GSXQFKDWUWTQFC-FURJCPNLSA-N. The full InChI is InChI=1S/C12H23N.3C10H18OS/c1-9(2)12(3)10-5-6-11(12)8-13(4)7-10;3*1-7(2)10(11)5-8-3-4-9(6-10)12-8/h9-11H,5-8H2,1-4H3;3*7-9,11H,3-6H2,1-2H3/t;8-,9+,10?;2*8-,9-/m..11/s1.
What are the key properties of 3,8-dimethyl-8-propan-2-yl-3-azabicyclo[3.2.1]octane;(1S,5R)-3-propan-2-yl-8-thiabicyclo[3.2.1]octan-3-ol;bis((1R,5R)-3-propan-2-yl-8-thiabicyclo[3.2.1]octan-3-ol)?
3,8-dimethyl-8-propan-2-yl-3-azabicyclo[3.2.1]octane;(1S,5R)-3-propan-2-yl-8-thiabicyclo[3.2.1]octan-3-ol;bis((1R,5R)-3-propan-2-yl-8-thiabicyclo[3.2.1]octan-3-ol) has a molecular weight of 740.28 g/mol, XLogP of 9.91, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyl-8-propan-2-yl-3-azabicyclo[3.2.1]octane;(1S,5R)-3-propan-2-yl-8-thiabicyclo[3.2.1]octan-3-ol;bis((1R,5R)-3-propan-2-yl-8-thiabicyclo[3.2.1]octan-3-ol) is sourced from PubChem (CID 158356321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).