2-methyl-1,4-thiazepane

C6H13NS — CID 12869170

IUPAC2-methyl-1,4-thiazepane
SMILESCC1CNCCCS1
InChIInChI=1S/C6H13NS/c1-6-5-7-3-2-4-8-6/h6-7H,2-5H2,1H3
InChIKeyOUPSLWNHWDDMQI-UHFFFAOYSA-N
MW131.24 g/mol
LogP1.10
Rot. Bonds

About 2-methyl-1,4-thiazepane

2-methyl-1,4-thiazepane (PubChem CID 12869170) has the molecular formula C6H13NS and a molecular weight of 131.24 g/mol. Its IUPAC name is 2-methyl-1,4-thiazepane.

Molecular Properties

Compound Name2-methyl-1,4-thiazepane
PubChem CID12869170
Molecular FormulaC6H13NS
Molecular Weight131.24 g/mol
Exact Mass131.08
IUPAC Name2-methyl-1,4-thiazepane
SMILESCC1CNCCCS1
InChIInChI=1S/C6H13NS/c1-6-5-7-3-2-4-8-6/h6-7H,2-5H2,1H3
InChIKeyOUPSLWNHWDDMQI-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 2-methyl-1,4-thiazepane?
The IUPAC name of 2-methyl-1,4-thiazepane (CID 12869170) is 2-methyl-1,4-thiazepane.
What is the SMILES notation for 2-methyl-1,4-thiazepane?
The canonical SMILES for 2-methyl-1,4-thiazepane is CC1CNCCCS1.
What is the InChIKey of 2-methyl-1,4-thiazepane?
The InChIKey is OUPSLWNHWDDMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NS/c1-6-5-7-3-2-4-8-6/h6-7H,2-5H2,1H3.
What are the key properties of 2-methyl-1,4-thiazepane?
2-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 2-methyl-1,4-thiazepane is sourced from PubChem (CID 12869170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).