3-(2-chlorophenyl)-1,4-thiazepane 1,1-dioxide

C11H14ClNO2S — CID 66217551

IUPAC3-(2-chlorophenyl)-1,4-thiazepane 1,1-dioxide
SMILESO=S1(=O)CCCNC(c2ccccc2Cl)C1
InChIInChI=1S/C11H14ClNO2S/c12-10-5-2-1-4-9(10)11-8-16(14,15)7-3-6-13-11/h1-2,4-5,11,13H,3,6-8H2
InChIKeyFEQRFOHRHCZHDR-UHFFFAOYSA-N
MW259.76 g/mol
LogP1.79
Rot. Bonds1

About 3-(2-chlorophenyl)-1,4-thiazepane 1,1-dioxide

3-(2-chlorophenyl)-1,4-thiazepane 1,1-dioxide (PubChem CID 66217551) has the molecular formula C11H14ClNO2S and a molecular weight of 259.76 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1,4-thiazepane 1,1-dioxide
PubChem CID66217551
Molecular FormulaC11H14ClNO2S
Molecular Weight259.76 g/mol
Exact Mass259.04
IUPAC Name3-(2-chlorophenyl)-1,4-thiazepane 1,1-dioxide
SMILESO=S1(=O)CCCNC(c2ccccc2Cl)C1
InChIInChI=1S/C11H14ClNO2S/c12-10-5-2-1-4-9(10)11-8-16(14,15)7-3-6-13-11/h1-2,4-5,11,13H,3,6-8H2
InChIKeyFEQRFOHRHCZHDR-UHFFFAOYSA-N
XLogP1.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 3-(2-chlorophenyl)-1,4-thiazepane 1,1-dioxide (CID 66217551) is 3-(2-chlorophenyl)-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 3-(2-chlorophenyl)-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 3-(2-chlorophenyl)-1,4-thiazepane 1,1-dioxide is O=S1(=O)CCCNC(c2ccccc2Cl)C1.
What is the InChIKey of 3-(2-chlorophenyl)-1,4-thiazepane 1,1-dioxide?
The InChIKey is FEQRFOHRHCZHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2S/c12-10-5-2-1-4-9(10)11-8-16(14,15)7-3-6-13-11/h1-2,4-5,11,13H,3,6-8H2.
What are the key properties of 3-(2-chlorophenyl)-1,4-thiazepane 1,1-dioxide?
3-(2-chlorophenyl)-1,4-thiazepane 1,1-dioxide has a molecular weight of 259.76 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 66217551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).