3,5,7-trimethyl-1,5-thiazocane

C9H19NS — CID 143015890

IUPAC3,5,7-trimethyl-1,5-thiazocane
SMILESCC1CSCC(C)CN(C)C1
InChIInChI=1S/C9H19NS/c1-8-4-10(3)5-9(2)7-11-6-8/h8-9H,4-7H2,1-3H3
InChIKeyJNKNQJMXJIKWIA-UHFFFAOYSA-N
MW173.32 g/mol
LogP1.94
Rot. Bonds

About 3,5,7-trimethyl-1,5-thiazocane

3,5,7-trimethyl-1,5-thiazocane (PubChem CID 143015890) has the molecular formula C9H19NS and a molecular weight of 173.32 g/mol. Its IUPAC name is 3,5,7-trimethyl-1,5-thiazocane.

Molecular Properties

Compound Name3,5,7-trimethyl-1,5-thiazocane
PubChem CID143015890
Molecular FormulaC9H19NS
Molecular Weight173.32 g/mol
Exact Mass173.12
IUPAC Name3,5,7-trimethyl-1,5-thiazocane
SMILESCC1CSCC(C)CN(C)C1
InChIInChI=1S/C9H19NS/c1-8-4-10(3)5-9(2)7-11-6-8/h8-9H,4-7H2,1-3H3
InChIKeyJNKNQJMXJIKWIA-UHFFFAOYSA-N
XLogP1.94
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.32
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5,7-trimethyl-1,5-thiazocane?
The IUPAC name of 3,5,7-trimethyl-1,5-thiazocane (CID 143015890) is 3,5,7-trimethyl-1,5-thiazocane.
What is the SMILES notation for 3,5,7-trimethyl-1,5-thiazocane?
The canonical SMILES for 3,5,7-trimethyl-1,5-thiazocane is CC1CSCC(C)CN(C)C1.
What is the InChIKey of 3,5,7-trimethyl-1,5-thiazocane?
The InChIKey is JNKNQJMXJIKWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS/c1-8-4-10(3)5-9(2)7-11-6-8/h8-9H,4-7H2,1-3H3.
What are the key properties of 3,5,7-trimethyl-1,5-thiazocane?
3,5,7-trimethyl-1,5-thiazocane has a molecular weight of 173.32 g/mol, XLogP of 1.94, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7-trimethyl-1,5-thiazocane is sourced from PubChem (CID 143015890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).