(9-methyl-6-propan-2-yl-3,6-diazabicyclo[3.2.2]nonan-3-yl)methanethiol

C12H24N2S — CID 155220445

IUPAC(9-methyl-6-propan-2-yl-3,6-diazabicyclo[3.2.2]nonan-3-yl)methanethiol
SMILESCC1CC2CN(CS)CC1N(C(C)C)C2
InChIInChI=1S/C12H24N2S/c1-9(2)14-6-11-4-10(3)12(14)7-13(5-11)8-15/h9-12,15H,4-8H2,1-3H3
InChIKeyCEWYMALKQQRNLZ-UHFFFAOYSA-N
MW228.40 g/mol
LogP1.92
Rot. Bonds2

About (9-methyl-6-propan-2-yl-3,6-diazabicyclo[3.2.2]nonan-3-yl)methanethiol

(9-methyl-6-propan-2-yl-3,6-diazabicyclo[3.2.2]nonan-3-yl)methanethiol (PubChem CID 155220445) has the molecular formula C12H24N2S and a molecular weight of 228.40 g/mol. Its IUPAC name is (9-methyl-6-propan-2-yl-3,6-diazabicyclo[3.2.2]nonan-3-yl)methanethiol.

Molecular Properties

Compound Name(9-methyl-6-propan-2-yl-3,6-diazabicyclo[3.2.2]nonan-3-yl)methanethiol
PubChem CID155220445
Molecular FormulaC12H24N2S
Molecular Weight228.40 g/mol
Exact Mass228.17
IUPAC Name(9-methyl-6-propan-2-yl-3,6-diazabicyclo[3.2.2]nonan-3-yl)methanethiol
SMILESCC1CC2CN(CS)CC1N(C(C)C)C2
InChIInChI=1S/C12H24N2S/c1-9(2)14-6-11-4-10(3)12(14)7-13(5-11)8-15/h9-12,15H,4-8H2,1-3H3
InChIKeyCEWYMALKQQRNLZ-UHFFFAOYSA-N
XLogP1.92
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9-methyl-6-propan-2-yl-3,6-diazabicyclo[3.2.2]nonan-3-yl)methanethiol?
The IUPAC name of (9-methyl-6-propan-2-yl-3,6-diazabicyclo[3.2.2]nonan-3-yl)methanethiol (CID 155220445) is (9-methyl-6-propan-2-yl-3,6-diazabicyclo[3.2.2]nonan-3-yl)methanethiol.
What is the SMILES notation for (9-methyl-6-propan-2-yl-3,6-diazabicyclo[3.2.2]nonan-3-yl)methanethiol?
The canonical SMILES for (9-methyl-6-propan-2-yl-3,6-diazabicyclo[3.2.2]nonan-3-yl)methanethiol is CC1CC2CN(CS)CC1N(C(C)C)C2.
What is the InChIKey of (9-methyl-6-propan-2-yl-3,6-diazabicyclo[3.2.2]nonan-3-yl)methanethiol?
The InChIKey is CEWYMALKQQRNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2S/c1-9(2)14-6-11-4-10(3)12(14)7-13(5-11)8-15/h9-12,15H,4-8H2,1-3H3.
What are the key properties of (9-methyl-6-propan-2-yl-3,6-diazabicyclo[3.2.2]nonan-3-yl)methanethiol?
(9-methyl-6-propan-2-yl-3,6-diazabicyclo[3.2.2]nonan-3-yl)methanethiol has a molecular weight of 228.40 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-6-propan-2-yl-3,6-diazabicyclo[3.2.2]nonan-3-yl)methanethiol is sourced from PubChem (CID 155220445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).