7-methyl-1,4-thiazepane

C6H13NS — CID 66226713

IUPAC7-methyl-1,4-thiazepane
SMILESCC1CCNCCS1
InChIInChI=1S/C6H13NS/c1-6-2-3-7-4-5-8-6/h6-7H,2-5H2,1H3
InChIKeyVBNZYCQGFMZEMU-UHFFFAOYSA-N
MW131.24 g/mol
LogP1.10
Rot. Bonds

About 7-methyl-1,4-thiazepane

7-methyl-1,4-thiazepane (PubChem CID 66226713) has the molecular formula C6H13NS and a molecular weight of 131.24 g/mol. Its IUPAC name is 7-methyl-1,4-thiazepane.

Molecular Properties

Compound Name7-methyl-1,4-thiazepane
PubChem CID66226713
Molecular FormulaC6H13NS
Molecular Weight131.24 g/mol
Exact Mass131.08
IUPAC Name7-methyl-1,4-thiazepane
SMILESCC1CCNCCS1
InChIInChI=1S/C6H13NS/c1-6-2-3-7-4-5-8-6/h6-7H,2-5H2,1H3
InChIKeyVBNZYCQGFMZEMU-UHFFFAOYSA-N
XLogP1.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.24
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-1,4-thiazepane?
The IUPAC name of 7-methyl-1,4-thiazepane (CID 66226713) is 7-methyl-1,4-thiazepane.
What is the SMILES notation for 7-methyl-1,4-thiazepane?
The canonical SMILES for 7-methyl-1,4-thiazepane is CC1CCNCCS1.
What is the InChIKey of 7-methyl-1,4-thiazepane?
The InChIKey is VBNZYCQGFMZEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NS/c1-6-2-3-7-4-5-8-6/h6-7H,2-5H2,1H3.
What are the key properties of 7-methyl-1,4-thiazepane?
7-methyl-1,4-thiazepane has a molecular weight of 131.24 g/mol, XLogP of 1.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1,4-thiazepane is sourced from PubChem (CID 66226713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).