2-ethyl-5-methyl-1,4-thiazepane

C8H17NS — CID 66231722

IUPAC2-ethyl-5-methyl-1,4-thiazepane
SMILESCCC1CNC(C)CCS1
InChIInChI=1S/C8H17NS/c1-3-8-6-9-7(2)4-5-10-8/h7-9H,3-6H2,1-2H3
InChIKeyFBLBOHLHQNEOPY-UHFFFAOYSA-N
MW159.30 g/mol
LogP1.88
Rot. Bonds1

About 2-ethyl-5-methyl-1,4-thiazepane

2-ethyl-5-methyl-1,4-thiazepane (PubChem CID 66231722) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is 2-ethyl-5-methyl-1,4-thiazepane.

Molecular Properties

Compound Name2-ethyl-5-methyl-1,4-thiazepane
PubChem CID66231722
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC Name2-ethyl-5-methyl-1,4-thiazepane
SMILESCCC1CNC(C)CCS1
InChIInChI=1S/C8H17NS/c1-3-8-6-9-7(2)4-5-10-8/h7-9H,3-6H2,1-2H3
InChIKeyFBLBOHLHQNEOPY-UHFFFAOYSA-N
XLogP1.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-methyl-1,4-thiazepane?
The IUPAC name of 2-ethyl-5-methyl-1,4-thiazepane (CID 66231722) is 2-ethyl-5-methyl-1,4-thiazepane.
What is the SMILES notation for 2-ethyl-5-methyl-1,4-thiazepane?
The canonical SMILES for 2-ethyl-5-methyl-1,4-thiazepane is CCC1CNC(C)CCS1.
What is the InChIKey of 2-ethyl-5-methyl-1,4-thiazepane?
The InChIKey is FBLBOHLHQNEOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS/c1-3-8-6-9-7(2)4-5-10-8/h7-9H,3-6H2,1-2H3.
What are the key properties of 2-ethyl-5-methyl-1,4-thiazepane?
2-ethyl-5-methyl-1,4-thiazepane has a molecular weight of 159.30 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-methyl-1,4-thiazepane is sourced from PubChem (CID 66231722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).