1,1,5-trimethyl-1,3-thiazepane

C8H19NS — CID 123433224

IUPAC1,1,5-trimethyl-1,3-thiazepane
SMILESCC1CCS(C)(C)CNC1
InChIInChI=1S/C8H19NS/c1-8-4-5-10(2,3)7-9-6-8/h8-9H,4-7H2,1-3H3
InChIKeyMBZLXXXLOKDDAP-UHFFFAOYSA-N
MW161.31 g/mol
LogP1.64
Rot. Bonds

About 1,1,5-trimethyl-1,3-thiazepane

1,1,5-trimethyl-1,3-thiazepane (PubChem CID 123433224) has the molecular formula C8H19NS and a molecular weight of 161.31 g/mol. Its IUPAC name is 1,1,5-trimethyl-1,3-thiazepane.

Molecular Properties

Compound Name1,1,5-trimethyl-1,3-thiazepane
PubChem CID123433224
Molecular FormulaC8H19NS
Molecular Weight161.31 g/mol
Exact Mass161.12
IUPAC Name1,1,5-trimethyl-1,3-thiazepane
SMILESCC1CCS(C)(C)CNC1
InChIInChI=1S/C8H19NS/c1-8-4-5-10(2,3)7-9-6-8/h8-9H,4-7H2,1-3H3
InChIKeyMBZLXXXLOKDDAP-UHFFFAOYSA-N
XLogP1.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.31
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1,5-trimethyl-1,3-thiazepane?
The IUPAC name of 1,1,5-trimethyl-1,3-thiazepane (CID 123433224) is 1,1,5-trimethyl-1,3-thiazepane.
What is the SMILES notation for 1,1,5-trimethyl-1,3-thiazepane?
The canonical SMILES for 1,1,5-trimethyl-1,3-thiazepane is CC1CCS(C)(C)CNC1.
What is the InChIKey of 1,1,5-trimethyl-1,3-thiazepane?
The InChIKey is MBZLXXXLOKDDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NS/c1-8-4-5-10(2,3)7-9-6-8/h8-9H,4-7H2,1-3H3.
What are the key properties of 1,1,5-trimethyl-1,3-thiazepane?
1,1,5-trimethyl-1,3-thiazepane has a molecular weight of 161.31 g/mol, XLogP of 1.64, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,5-trimethyl-1,3-thiazepane is sourced from PubChem (CID 123433224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).