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

C6H14ClNOS — CID 86775590

IUPAC6-methyl-1,4-thiazepane 1-oxide;hydrochloride
SMILESCC1CNCCS(=O)C1.Cl
InChIInChI=1S/C6H13NOS.ClH/c1-6-4-7-2-3-9(8)5-6;/h6-7H,2-5H2,1H3;1H
InChIKeyAGHVNFRMRFBCLR-UHFFFAOYSA-N
MW183.70 g/mol
LogP0.40
Rot. Bonds

About 6-methyl-1,4-thiazepane 1-oxide;hydrochloride

6-methyl-1,4-thiazepane 1-oxide;hydrochloride (PubChem CID 86775590) has the molecular formula C6H14ClNOS and a molecular weight of 183.70 g/mol. Its IUPAC name is 6-methyl-1,4-thiazepane 1-oxide;hydrochloride.

Molecular Properties

Compound Name6-methyl-1,4-thiazepane 1-oxide;hydrochloride
PubChem CID86775590
Molecular FormulaC6H14ClNOS
Molecular Weight183.70 g/mol
Exact Mass183.05
IUPAC Name6-methyl-1,4-thiazepane 1-oxide;hydrochloride
SMILESCC1CNCCS(=O)C1.Cl
InChIInChI=1S/C6H13NOS.ClH/c1-6-4-7-2-3-9(8)5-6;/h6-7H,2-5H2,1H3;1H
InChIKeyAGHVNFRMRFBCLR-UHFFFAOYSA-N
XLogP0.40
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 ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1,4-thiazepane 1-oxide;hydrochloride?
The IUPAC name of 6-methyl-1,4-thiazepane 1-oxide;hydrochloride (CID 86775590) is 6-methyl-1,4-thiazepane 1-oxide;hydrochloride.
What is the SMILES notation for 6-methyl-1,4-thiazepane 1-oxide;hydrochloride?
The canonical SMILES for 6-methyl-1,4-thiazepane 1-oxide;hydrochloride is CC1CNCCS(=O)C1.Cl.
What is the InChIKey of 6-methyl-1,4-thiazepane 1-oxide;hydrochloride?
The InChIKey is AGHVNFRMRFBCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NOS.ClH/c1-6-4-7-2-3-9(8)5-6;/h6-7H,2-5H2,1H3;1H.
What are the key properties of 6-methyl-1,4-thiazepane 1-oxide;hydrochloride?
6-methyl-1,4-thiazepane 1-oxide;hydrochloride has a molecular weight of 183.70 g/mol, XLogP of 0.40, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1,4-thiazepane 1-oxide;hydrochloride is sourced from PubChem (CID 86775590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).