2-[(2,4-difluorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide

C11H13F2NO2S2 — CID 53240242

IUPAC2-[(2,4-difluorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide
SMILESO=S1(=O)CCSCCN1Cc1ccc(F)cc1F
InChIInChI=1S/C11H13F2NO2S2/c12-10-2-1-9(11(13)7-10)8-14-3-4-17-5-6-18(14,15)16/h1-2,7H,3-6,8H2
InChIKeyCEWYBVVIGPTNFQ-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.84
Rot. Bonds2

About 2-[(2,4-difluorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide

2-[(2,4-difluorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide (PubChem CID 53240242) has the molecular formula C11H13F2NO2S2 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide
PubChem CID53240242
Molecular FormulaC11H13F2NO2S2
Molecular Weight293.36 g/mol
Exact Mass293.04
IUPAC Name2-[(2,4-difluorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide
SMILESO=S1(=O)CCSCCN1Cc1ccc(F)cc1F
InChIInChI=1S/C11H13F2NO2S2/c12-10-2-1-9(11(13)7-10)8-14-3-4-17-5-6-18(14,15)16/h1-2,7H,3-6,8H2
InChIKeyCEWYBVVIGPTNFQ-UHFFFAOYSA-N
XLogP1.84
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide?
The IUPAC name of 2-[(2,4-difluorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide (CID 53240242) is 2-[(2,4-difluorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide.
What is the SMILES notation for 2-[(2,4-difluorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide?
The canonical SMILES for 2-[(2,4-difluorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide is O=S1(=O)CCSCCN1Cc1ccc(F)cc1F.
What is the InChIKey of 2-[(2,4-difluorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide?
The InChIKey is CEWYBVVIGPTNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2S2/c12-10-2-1-9(11(13)7-10)8-14-3-4-17-5-6-18(14,15)16/h1-2,7H,3-6,8H2.
What are the key properties of 2-[(2,4-difluorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide?
2-[(2,4-difluorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide has a molecular weight of 293.36 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide is sourced from PubChem (CID 53240242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).