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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Related Compounds

2-[(3-Chlorophenyl)methylazaniumyl]ethanesulfonate
CID 72200945
1-(3-chlorophenyl)-N-(3-methylsulfonylpropyl)cyclopentan-1-amine
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2-[(3-Chlorobenzyl)amino]ethanesulfonic Acid
CID 18439273
2-[(3-Chlorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide
CID 53240159
4-(2-Chlorobenzyl)-1lambda~6~,4-thiazinane-1,1-dione
CID 4516450
2-[(4-Chlorobenzyl)amino]ethanesulfonic Acid
CID 18439261
2-[(4-Chlorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide
CID 53245410
N-[(2-chloro-4-fluorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 53531683
(2-Chloro-5-fluorobenzyl)(1,1-dioxidotetrahydro-3-thienyl)ethylamine
CID 70786210
N-[(5-chloro-2-fluorophenyl)methyl]-1-methylsulfonylpropan-2-amine
CID 75431868
3-Phenyl-1lambda6-thiomorpholine-1,1-dione hydrochloride
CID 132398661
5-Phenyl-1lambda6,4-thiazepane-1,1-dione hydrochloride
CID 146049948

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).