5-methyl-1,4-thiazepane

C6H13NS — CID 55207698

IUPAC5-methyl-1,4-thiazepane
SMILESCC1CCSCCN1
InChIInChI=1S/C6H13NS/c1-6-2-4-8-5-3-7-6/h6-7H,2-5H2,1H3
InChIKeyJDZGEWJZJFNIGZ-UHFFFAOYSA-N
MW131.24 g/mol
LogP1.10
Rot. Bonds

About 5-methyl-1,4-thiazepane

5-methyl-1,4-thiazepane (PubChem CID 55207698) has the molecular formula C6H13NS and a molecular weight of 131.24 g/mol. Its IUPAC name is 5-methyl-1,4-thiazepane.

Molecular Properties

Compound Name5-methyl-1,4-thiazepane
PubChem CID55207698
Molecular FormulaC6H13NS
Molecular Weight131.24 g/mol
Exact Mass131.08
IUPAC Name5-methyl-1,4-thiazepane
SMILESCC1CCSCCN1
InChIInChI=1S/C6H13NS/c1-6-2-4-8-5-3-7-6/h6-7H,2-5H2,1H3
InChIKeyJDZGEWJZJFNIGZ-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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Related Compounds

1,4-Thiazepane
CID 16640716
Methyl[1-(methylsulfanyl)butan-2-yl]amine
CID 20715135
1,4-Thiazepane hydrochloride
CID 42945026
6-Methyl-1,4-thiazepane
CID 66226395
7,7-Dimethyl-1,4-thiazepane
CID 70319435
3-(Trifluoromethyl)-1,4-thiazepane
CID 66219998
7-Methyl-1,4-thiazepane
CID 66226713
5-Methyl-1,4-thiazepane hydrochloride
CID 75525954
5-Methyl-1lambda4,4-thiazepan-1-one hydrochloride
CID 86775591
2,3-Dimethylthiomorpholine
CID 54594327
3-methylsulfanyl-N-propan-2-ylpropan-1-amine
CID 23615103
7-Methyl-3-(trifluoromethyl)-1,4-thiazepane
CID 66226271

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,4-thiazepane?
The IUPAC name of 5-methyl-1,4-thiazepane (CID 55207698) is 5-methyl-1,4-thiazepane.
What is the SMILES notation for 5-methyl-1,4-thiazepane?
The canonical SMILES for 5-methyl-1,4-thiazepane is CC1CCSCCN1.
What is the InChIKey of 5-methyl-1,4-thiazepane?
The InChIKey is JDZGEWJZJFNIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NS/c1-6-2-4-8-5-3-7-6/h6-7H,2-5H2,1H3.
What are the key properties of 5-methyl-1,4-thiazepane?
5-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 5-methyl-1,4-thiazepane is sourced from PubChem (CID 55207698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).