4-ethylsulfonyl-7-phenyl-1,4-thiazepane

C13H19NO2S2 — CID 90629593

IUPAC4-ethylsulfonyl-7-phenyl-1,4-thiazepane
SMILESCCS(=O)(=O)N1CCSC(c2ccccc2)CC1
InChIInChI=1S/C13H19NO2S2/c1-2-18(15,16)14-9-8-13(17-11-10-14)12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3
InChIKeyCZGGVJKGASDTOX-UHFFFAOYSA-N
MW285.43 g/mol
LogP2.52
Rot. Bonds3

About 4-ethylsulfonyl-7-phenyl-1,4-thiazepane

4-ethylsulfonyl-7-phenyl-1,4-thiazepane (PubChem CID 90629593) has the molecular formula C13H19NO2S2 and a molecular weight of 285.43 g/mol. Its IUPAC name is 4-ethylsulfonyl-7-phenyl-1,4-thiazepane.

Molecular Properties

Compound Name4-ethylsulfonyl-7-phenyl-1,4-thiazepane
PubChem CID90629593
Molecular FormulaC13H19NO2S2
Molecular Weight285.43 g/mol
Exact Mass285.09
IUPAC Name4-ethylsulfonyl-7-phenyl-1,4-thiazepane
SMILESCCS(=O)(=O)N1CCSC(c2ccccc2)CC1
InChIInChI=1S/C13H19NO2S2/c1-2-18(15,16)14-9-8-13(17-11-10-14)12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3
InChIKeyCZGGVJKGASDTOX-UHFFFAOYSA-N
XLogP2.52
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-7-phenyl-1,4-thiazepane?
The IUPAC name of 4-ethylsulfonyl-7-phenyl-1,4-thiazepane (CID 90629593) is 4-ethylsulfonyl-7-phenyl-1,4-thiazepane.
What is the SMILES notation for 4-ethylsulfonyl-7-phenyl-1,4-thiazepane?
The canonical SMILES for 4-ethylsulfonyl-7-phenyl-1,4-thiazepane is CCS(=O)(=O)N1CCSC(c2ccccc2)CC1.
What is the InChIKey of 4-ethylsulfonyl-7-phenyl-1,4-thiazepane?
The InChIKey is CZGGVJKGASDTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S2/c1-2-18(15,16)14-9-8-13(17-11-10-14)12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3.
What are the key properties of 4-ethylsulfonyl-7-phenyl-1,4-thiazepane?
4-ethylsulfonyl-7-phenyl-1,4-thiazepane has a molecular weight of 285.43 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-7-phenyl-1,4-thiazepane is sourced from PubChem (CID 90629593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).