2-[(4-butylphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide

C13H20N2O2S — CID 56661656

IUPAC2-[(4-butylphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide
SMILESCCCCc1ccc(CN2CCNS2(=O)=O)cc1
InChIInChI=1S/C13H20N2O2S/c1-2-3-4-12-5-7-13(8-6-12)11-15-10-9-14-18(15,16)17/h5-8,14H,2-4,9-11H2,1H3
InChIKeyCGQFBVYNJRRGRX-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.68
Rot. Bonds5

About 2-[(4-butylphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide

2-[(4-butylphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide (PubChem CID 56661656) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-[(4-butylphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[(4-butylphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide
PubChem CID56661656
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name2-[(4-butylphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide
SMILESCCCCc1ccc(CN2CCNS2(=O)=O)cc1
InChIInChI=1S/C13H20N2O2S/c1-2-3-4-12-5-7-13(8-6-12)11-15-10-9-14-18(15,16)17/h5-8,14H,2-4,9-11H2,1H3
InChIKeyCGQFBVYNJRRGRX-UHFFFAOYSA-N
XLogP1.68
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-butylphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide?
The IUPAC name of 2-[(4-butylphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide (CID 56661656) is 2-[(4-butylphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide.
What is the SMILES notation for 2-[(4-butylphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide?
The canonical SMILES for 2-[(4-butylphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide is CCCCc1ccc(CN2CCNS2(=O)=O)cc1.
What is the InChIKey of 2-[(4-butylphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide?
The InChIKey is CGQFBVYNJRRGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-2-3-4-12-5-7-13(8-6-12)11-15-10-9-14-18(15,16)17/h5-8,14H,2-4,9-11H2,1H3.
What are the key properties of 2-[(4-butylphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide?
2-[(4-butylphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide has a molecular weight of 268.38 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butylphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide is sourced from PubChem (CID 56661656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).