3-tert-butyl-2-prop-2-enylsulfanylbenzenesulfonamide

C13H19NO2S2 — CID 23199147

IUPAC3-tert-butyl-2-prop-2-enylsulfanylbenzenesulfonamide
SMILESC=CCSc1c(C(C)(C)C)cccc1S(N)(=O)=O
InChIInChI=1S/C13H19NO2S2/c1-5-9-17-12-10(13(2,3)4)7-6-8-11(12)18(14,15)16/h5-8H,1,9H2,2-4H3,(H2,14,15,16)
InChIKeyIQZLNDRYFCSRII-UHFFFAOYSA-N
MW285.43 g/mol
LogP2.91
Rot. Bonds4

About 3-tert-butyl-2-prop-2-enylsulfanylbenzenesulfonamide

3-tert-butyl-2-prop-2-enylsulfanylbenzenesulfonamide (PubChem CID 23199147) has the molecular formula C13H19NO2S2 and a molecular weight of 285.43 g/mol. Its IUPAC name is 3-tert-butyl-2-prop-2-enylsulfanylbenzenesulfonamide.

Molecular Properties

Compound Name3-tert-butyl-2-prop-2-enylsulfanylbenzenesulfonamide
PubChem CID23199147
Molecular FormulaC13H19NO2S2
Molecular Weight285.43 g/mol
Exact Mass285.09
IUPAC Name3-tert-butyl-2-prop-2-enylsulfanylbenzenesulfonamide
SMILESC=CCSc1c(C(C)(C)C)cccc1S(N)(=O)=O
InChIInChI=1S/C13H19NO2S2/c1-5-9-17-12-10(13(2,3)4)7-6-8-11(12)18(14,15)16/h5-8H,1,9H2,2-4H3,(H2,14,15,16)
InChIKeyIQZLNDRYFCSRII-UHFFFAOYSA-N
XLogP2.91
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-prop-2-enylsulfanylbenzenesulfonamide?
The IUPAC name of 3-tert-butyl-2-prop-2-enylsulfanylbenzenesulfonamide (CID 23199147) is 3-tert-butyl-2-prop-2-enylsulfanylbenzenesulfonamide.
What is the SMILES notation for 3-tert-butyl-2-prop-2-enylsulfanylbenzenesulfonamide?
The canonical SMILES for 3-tert-butyl-2-prop-2-enylsulfanylbenzenesulfonamide is C=CCSc1c(C(C)(C)C)cccc1S(N)(=O)=O.
What is the InChIKey of 3-tert-butyl-2-prop-2-enylsulfanylbenzenesulfonamide?
The InChIKey is IQZLNDRYFCSRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S2/c1-5-9-17-12-10(13(2,3)4)7-6-8-11(12)18(14,15)16/h5-8H,1,9H2,2-4H3,(H2,14,15,16).
What are the key properties of 3-tert-butyl-2-prop-2-enylsulfanylbenzenesulfonamide?
3-tert-butyl-2-prop-2-enylsulfanylbenzenesulfonamide has a molecular weight of 285.43 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-prop-2-enylsulfanylbenzenesulfonamide is sourced from PubChem (CID 23199147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).