1,4-thiazepane;hydrochloride

C5H12ClNS — CID 42945026

IUPAC1,4-thiazepane;hydrochloride
SMILESC1CNCCSC1.Cl
InChIInChI=1S/C5H11NS.ClH/c1-2-6-3-5-7-4-1;/h6H,1-5H2;1H
InChIKeyZLVNOTVFTHJKBQ-UHFFFAOYSA-N
MW153.68 g/mol
LogP1.13
Rot. Bonds

About 1,4-thiazepane;hydrochloride

1,4-thiazepane;hydrochloride (PubChem CID 42945026) has the molecular formula C5H12ClNS and a molecular weight of 153.68 g/mol. Its IUPAC name is 1,4-thiazepane;hydrochloride.

Molecular Properties

Compound Name1,4-thiazepane;hydrochloride
PubChem CID42945026
Molecular FormulaC5H12ClNS
Molecular Weight153.68 g/mol
Exact Mass153.04
IUPAC Name1,4-thiazepane;hydrochloride
SMILESC1CNCCSC1.Cl
InChIInChI=1S/C5H11NS.ClH/c1-2-6-3-5-7-4-1;/h6H,1-5H2;1H
InChIKeyZLVNOTVFTHJKBQ-UHFFFAOYSA-N
XLogP1.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.68
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4-thiazepane;hydrochloride?
The IUPAC name of 1,4-thiazepane;hydrochloride (CID 42945026) is 1,4-thiazepane;hydrochloride.
What is the SMILES notation for 1,4-thiazepane;hydrochloride?
The canonical SMILES for 1,4-thiazepane;hydrochloride is C1CNCCSC1.Cl.
What is the InChIKey of 1,4-thiazepane;hydrochloride?
The InChIKey is ZLVNOTVFTHJKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NS.ClH/c1-2-6-3-5-7-4-1;/h6H,1-5H2;1H.
What are the key properties of 1,4-thiazepane;hydrochloride?
1,4-thiazepane;hydrochloride has a molecular weight of 153.68 g/mol, XLogP of 1.13, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-thiazepane;hydrochloride is sourced from PubChem (CID 42945026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).