7-methyl-1,4-thiazepane 1-oxide;hydrochloride

C6H14ClNOS — CID 86775538

IUPAC7-methyl-1,4-thiazepane 1-oxide;hydrochloride
SMILESCC1CCNCCS1=O.Cl
InChIInChI=1S/C6H13NOS.ClH/c1-6-2-3-7-4-5-9(6)8;/h6-7H,2-5H2,1H3;1H
InChIKeyWVPSKJZEHWHUJX-UHFFFAOYSA-N
MW183.70 g/mol
LogP0.54
Rot. Bonds

About 7-methyl-1,4-thiazepane 1-oxide;hydrochloride

7-methyl-1,4-thiazepane 1-oxide;hydrochloride (PubChem CID 86775538) has the molecular formula C6H14ClNOS and a molecular weight of 183.70 g/mol. Its IUPAC name is 7-methyl-1,4-thiazepane 1-oxide;hydrochloride.

Molecular Properties

Compound Name7-methyl-1,4-thiazepane 1-oxide;hydrochloride
PubChem CID86775538
Molecular FormulaC6H14ClNOS
Molecular Weight183.70 g/mol
Exact Mass183.05
IUPAC Name7-methyl-1,4-thiazepane 1-oxide;hydrochloride
SMILESCC1CCNCCS1=O.Cl
InChIInChI=1S/C6H13NOS.ClH/c1-6-2-3-7-4-5-9(6)8;/h6-7H,2-5H2,1H3;1H
InChIKeyWVPSKJZEHWHUJX-UHFFFAOYSA-N
XLogP0.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.70
LogP ≤ 50.54
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 1-oxide;hydrochloride?
The IUPAC name of 7-methyl-1,4-thiazepane 1-oxide;hydrochloride (CID 86775538) is 7-methyl-1,4-thiazepane 1-oxide;hydrochloride.
What is the SMILES notation for 7-methyl-1,4-thiazepane 1-oxide;hydrochloride?
The canonical SMILES for 7-methyl-1,4-thiazepane 1-oxide;hydrochloride is CC1CCNCCS1=O.Cl.
What is the InChIKey of 7-methyl-1,4-thiazepane 1-oxide;hydrochloride?
The InChIKey is WVPSKJZEHWHUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NOS.ClH/c1-6-2-3-7-4-5-9(6)8;/h6-7H,2-5H2,1H3;1H.
What are the key properties of 7-methyl-1,4-thiazepane 1-oxide;hydrochloride?
7-methyl-1,4-thiazepane 1-oxide;hydrochloride has a molecular weight of 183.70 g/mol, XLogP of 0.54, 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 1-oxide;hydrochloride is sourced from PubChem (CID 86775538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).