5-phenyl-1,4-thiazepane 1,1-dioxide;hydrochloride

C11H16ClNO2S — CID 146049948

IUPAC5-phenyl-1,4-thiazepane 1,1-dioxide;hydrochloride
SMILESCl.O=S1(=O)CCNC(c2ccccc2)CC1
InChIInChI=1S/C11H15NO2S.ClH/c13-15(14)8-6-11(12-7-9-15)10-4-2-1-3-5-10;/h1-5,11-12H,6-9H2;1H
InChIKeyKIRJTVZHICZBLX-UHFFFAOYSA-N
MW261.77 g/mol
LogP1.56
Rot. Bonds1

About 5-phenyl-1,4-thiazepane 1,1-dioxide;hydrochloride

5-phenyl-1,4-thiazepane 1,1-dioxide;hydrochloride (PubChem CID 146049948) has the molecular formula C11H16ClNO2S and a molecular weight of 261.77 g/mol. Its IUPAC name is 5-phenyl-1,4-thiazepane 1,1-dioxide;hydrochloride.

Molecular Properties

Compound Name5-phenyl-1,4-thiazepane 1,1-dioxide;hydrochloride
PubChem CID146049948
Molecular FormulaC11H16ClNO2S
Molecular Weight261.77 g/mol
Exact Mass261.06
IUPAC Name5-phenyl-1,4-thiazepane 1,1-dioxide;hydrochloride
SMILESCl.O=S1(=O)CCNC(c2ccccc2)CC1
InChIInChI=1S/C11H15NO2S.ClH/c13-15(14)8-6-11(12-7-9-15)10-4-2-1-3-5-10;/h1-5,11-12H,6-9H2;1H
InChIKeyKIRJTVZHICZBLX-UHFFFAOYSA-N
XLogP1.56
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.77
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-1,4-thiazepane 1,1-dioxide;hydrochloride?
The IUPAC name of 5-phenyl-1,4-thiazepane 1,1-dioxide;hydrochloride (CID 146049948) is 5-phenyl-1,4-thiazepane 1,1-dioxide;hydrochloride.
What is the SMILES notation for 5-phenyl-1,4-thiazepane 1,1-dioxide;hydrochloride?
The canonical SMILES for 5-phenyl-1,4-thiazepane 1,1-dioxide;hydrochloride is Cl.O=S1(=O)CCNC(c2ccccc2)CC1.
What is the InChIKey of 5-phenyl-1,4-thiazepane 1,1-dioxide;hydrochloride?
The InChIKey is KIRJTVZHICZBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S.ClH/c13-15(14)8-6-11(12-7-9-15)10-4-2-1-3-5-10;/h1-5,11-12H,6-9H2;1H.
What are the key properties of 5-phenyl-1,4-thiazepane 1,1-dioxide;hydrochloride?
5-phenyl-1,4-thiazepane 1,1-dioxide;hydrochloride has a molecular weight of 261.77 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-1,4-thiazepane 1,1-dioxide;hydrochloride is sourced from PubChem (CID 146049948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).