8,8-dimethyl-9-methylsulfanyl-3-propan-2-yl-3,9-diazabicyclo[3.3.2]decane

C14H28N2S — CID 166949296

IUPAC8,8-dimethyl-9-methylsulfanyl-3-propan-2-yl-3,9-diazabicyclo[3.3.2]decane
SMILESCSN1CC2CCC(C)(C)C1CN(C(C)C)C2
InChIInChI=1S/C14H28N2S/c1-11(2)15-8-12-6-7-14(3,4)13(10-15)16(9-12)17-5/h11-13H,6-10H2,1-5H3
InChIKeyLCAMBIMIQKYPLA-UHFFFAOYSA-N
MW256.46 g/mol
LogP3.10
Rot. Bonds2

About 8,8-dimethyl-9-methylsulfanyl-3-propan-2-yl-3,9-diazabicyclo[3.3.2]decane

8,8-dimethyl-9-methylsulfanyl-3-propan-2-yl-3,9-diazabicyclo[3.3.2]decane (PubChem CID 166949296) has the molecular formula C14H28N2S and a molecular weight of 256.46 g/mol. Its IUPAC name is 8,8-dimethyl-9-methylsulfanyl-3-propan-2-yl-3,9-diazabicyclo[3.3.2]decane.

Molecular Properties

Compound Name8,8-dimethyl-9-methylsulfanyl-3-propan-2-yl-3,9-diazabicyclo[3.3.2]decane
PubChem CID166949296
Molecular FormulaC14H28N2S
Molecular Weight256.46 g/mol
Exact Mass256.20
IUPAC Name8,8-dimethyl-9-methylsulfanyl-3-propan-2-yl-3,9-diazabicyclo[3.3.2]decane
SMILESCSN1CC2CCC(C)(C)C1CN(C(C)C)C2
InChIInChI=1S/C14H28N2S/c1-11(2)15-8-12-6-7-14(3,4)13(10-15)16(9-12)17-5/h11-13H,6-10H2,1-5H3
InChIKeyLCAMBIMIQKYPLA-UHFFFAOYSA-N
XLogP3.10
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.46
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-9-methylsulfanyl-3-propan-2-yl-3,9-diazabicyclo[3.3.2]decane?
The IUPAC name of 8,8-dimethyl-9-methylsulfanyl-3-propan-2-yl-3,9-diazabicyclo[3.3.2]decane (CID 166949296) is 8,8-dimethyl-9-methylsulfanyl-3-propan-2-yl-3,9-diazabicyclo[3.3.2]decane.
What is the SMILES notation for 8,8-dimethyl-9-methylsulfanyl-3-propan-2-yl-3,9-diazabicyclo[3.3.2]decane?
The canonical SMILES for 8,8-dimethyl-9-methylsulfanyl-3-propan-2-yl-3,9-diazabicyclo[3.3.2]decane is CSN1CC2CCC(C)(C)C1CN(C(C)C)C2.
What is the InChIKey of 8,8-dimethyl-9-methylsulfanyl-3-propan-2-yl-3,9-diazabicyclo[3.3.2]decane?
The InChIKey is LCAMBIMIQKYPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2S/c1-11(2)15-8-12-6-7-14(3,4)13(10-15)16(9-12)17-5/h11-13H,6-10H2,1-5H3.
What are the key properties of 8,8-dimethyl-9-methylsulfanyl-3-propan-2-yl-3,9-diazabicyclo[3.3.2]decane?
8,8-dimethyl-9-methylsulfanyl-3-propan-2-yl-3,9-diazabicyclo[3.3.2]decane has a molecular weight of 256.46 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-9-methylsulfanyl-3-propan-2-yl-3,9-diazabicyclo[3.3.2]decane is sourced from PubChem (CID 166949296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).