5-methyl-1,4-thiazepane;hydrochloride

C6H14ClNS — CID 75525954

IUPAC5-methyl-1,4-thiazepane;hydrochloride
SMILESCC1CCSCCN1.Cl
InChIInChI=1S/C6H13NS.ClH/c1-6-2-4-8-5-3-7-6;/h6-7H,2-5H2,1H3;1H
InChIKeyVGBSYVIPDIWVCG-UHFFFAOYSA-N
MW167.70 g/mol
LogP1.52
Rot. Bonds

About 5-methyl-1,4-thiazepane;hydrochloride

5-methyl-1,4-thiazepane;hydrochloride (PubChem CID 75525954) has the molecular formula C6H14ClNS and a molecular weight of 167.70 g/mol. Its IUPAC name is 5-methyl-1,4-thiazepane;hydrochloride.

Molecular Properties

Compound Name5-methyl-1,4-thiazepane;hydrochloride
PubChem CID75525954
Molecular FormulaC6H14ClNS
Molecular Weight167.70 g/mol
Exact Mass167.05
IUPAC Name5-methyl-1,4-thiazepane;hydrochloride
SMILESCC1CCSCCN1.Cl
InChIInChI=1S/C6H13NS.ClH/c1-6-2-4-8-5-3-7-6;/h6-7H,2-5H2,1H3;1H
InChIKeyVGBSYVIPDIWVCG-UHFFFAOYSA-N
XLogP1.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.70
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,4-thiazepane;hydrochloride?
The IUPAC name of 5-methyl-1,4-thiazepane;hydrochloride (CID 75525954) is 5-methyl-1,4-thiazepane;hydrochloride.
What is the SMILES notation for 5-methyl-1,4-thiazepane;hydrochloride?
The canonical SMILES for 5-methyl-1,4-thiazepane;hydrochloride is CC1CCSCCN1.Cl.
What is the InChIKey of 5-methyl-1,4-thiazepane;hydrochloride?
The InChIKey is VGBSYVIPDIWVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NS.ClH/c1-6-2-4-8-5-3-7-6;/h6-7H,2-5H2,1H3;1H.
What are the key properties of 5-methyl-1,4-thiazepane;hydrochloride?
5-methyl-1,4-thiazepane;hydrochloride has a molecular weight of 167.70 g/mol, XLogP of 1.52, 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;hydrochloride is sourced from PubChem (CID 75525954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).