2,3,5-trimethyl-1,3-thiazocane

C9H19NS — CID 123785496

IUPAC2,3,5-trimethyl-1,3-thiazocane
SMILESCC1CCCSC(C)N(C)C1
InChIInChI=1S/C9H19NS/c1-8-5-4-6-11-9(2)10(3)7-8/h8-9H,4-7H2,1-3H3
InChIKeyZNOIBDRNDDXVGF-UHFFFAOYSA-N
MW173.32 g/mol
LogP2.43
Rot. Bonds

About 2,3,5-trimethyl-1,3-thiazocane

2,3,5-trimethyl-1,3-thiazocane (PubChem CID 123785496) has the molecular formula C9H19NS and a molecular weight of 173.32 g/mol. Its IUPAC name is 2,3,5-trimethyl-1,3-thiazocane.

Molecular Properties

Compound Name2,3,5-trimethyl-1,3-thiazocane
PubChem CID123785496
Molecular FormulaC9H19NS
Molecular Weight173.32 g/mol
Exact Mass173.12
IUPAC Name2,3,5-trimethyl-1,3-thiazocane
SMILESCC1CCCSC(C)N(C)C1
InChIInChI=1S/C9H19NS/c1-8-5-4-6-11-9(2)10(3)7-8/h8-9H,4-7H2,1-3H3
InChIKeyZNOIBDRNDDXVGF-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,3,7-Trimethyl-3lambda4-thia-7-azabicyclo[3.3.1]nonane
CID 21021856
1,4-Diethyl-6-methylsulfanylazocane
CID 71090900
4-Ethyl-1-methyl-6-methylsulfanylazocane
CID 71090921
7-Methyl-3-thia-7-azabicyclo[3.3.3]undecane
CID 117758352
N,N,2-trimethyl-1-methylsulfanylhexan-1-amine
CID 123172580
3,5,7-Trimethyl-1,5-thiazocane
CID 143015890
4,6,6,8,8-Pentamethyl-1,4-thiazocane
CID 143637166
4-butan-2-ylsulfanyl-N,N,4-trimethylpentan-1-amine
CID 156099511
N-ethyl-N-(thiocan-5-ylmethyl)propan-1-amine
CID 167009173
Ethane;7-ethyl-3-thia-7-azabicyclo[3.3.1]nonane
CID 167502879
Ethane;7-methyl-3-thia-7-azabicyclo[3.3.1]nonane
CID 168260351
N-methyl-N-(thiocan-3-ylmethyl)propan-1-amine
CID 169307316

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-1,3-thiazocane?
The IUPAC name of 2,3,5-trimethyl-1,3-thiazocane (CID 123785496) is 2,3,5-trimethyl-1,3-thiazocane.
What is the SMILES notation for 2,3,5-trimethyl-1,3-thiazocane?
The canonical SMILES for 2,3,5-trimethyl-1,3-thiazocane is CC1CCCSC(C)N(C)C1.
What is the InChIKey of 2,3,5-trimethyl-1,3-thiazocane?
The InChIKey is ZNOIBDRNDDXVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS/c1-8-5-4-6-11-9(2)10(3)7-8/h8-9H,4-7H2,1-3H3.
What are the key properties of 2,3,5-trimethyl-1,3-thiazocane?
2,3,5-trimethyl-1,3-thiazocane has a molecular weight of 173.32 g/mol, XLogP of 2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-1,3-thiazocane is sourced from PubChem (CID 123785496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).