4-(2-methylbut-3-en-2-yloxy)-N-propylbenzenesulfinamide

C14H21NO2S — CID 139639346

IUPAC4-(2-methylbut-3-en-2-yloxy)-N-propylbenzenesulfinamide
SMILESC=CC(C)(C)Oc1ccc(S(=O)NCCC)cc1
InChIInChI=1S/C14H21NO2S/c1-5-11-15-18(16)13-9-7-12(8-10-13)17-14(3,4)6-2/h6-10,15H,2,5,11H2,1,3-4H3
InChIKeyYCFTZWKXMYZLPI-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.05
Rot. Bonds7

About 4-(2-methylbut-3-en-2-yloxy)-N-propylbenzenesulfinamide

4-(2-methylbut-3-en-2-yloxy)-N-propylbenzenesulfinamide (PubChem CID 139639346) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 4-(2-methylbut-3-en-2-yloxy)-N-propylbenzenesulfinamide.

Molecular Properties

Compound Name4-(2-methylbut-3-en-2-yloxy)-N-propylbenzenesulfinamide
PubChem CID139639346
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name4-(2-methylbut-3-en-2-yloxy)-N-propylbenzenesulfinamide
SMILESC=CC(C)(C)Oc1ccc(S(=O)NCCC)cc1
InChIInChI=1S/C14H21NO2S/c1-5-11-15-18(16)13-9-7-12(8-10-13)17-14(3,4)6-2/h6-10,15H,2,5,11H2,1,3-4H3
InChIKeyYCFTZWKXMYZLPI-UHFFFAOYSA-N
XLogP3.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-(2-methylbut-3-en-2-yloxy)-N-propylbenzenesulfinamide?
The IUPAC name of 4-(2-methylbut-3-en-2-yloxy)-N-propylbenzenesulfinamide (CID 139639346) is 4-(2-methylbut-3-en-2-yloxy)-N-propylbenzenesulfinamide.
What is the SMILES notation for 4-(2-methylbut-3-en-2-yloxy)-N-propylbenzenesulfinamide?
The canonical SMILES for 4-(2-methylbut-3-en-2-yloxy)-N-propylbenzenesulfinamide is C=CC(C)(C)Oc1ccc(S(=O)NCCC)cc1.
What is the InChIKey of 4-(2-methylbut-3-en-2-yloxy)-N-propylbenzenesulfinamide?
The InChIKey is YCFTZWKXMYZLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-5-11-15-18(16)13-9-7-12(8-10-13)17-14(3,4)6-2/h6-10,15H,2,5,11H2,1,3-4H3.
What are the key properties of 4-(2-methylbut-3-en-2-yloxy)-N-propylbenzenesulfinamide?
4-(2-methylbut-3-en-2-yloxy)-N-propylbenzenesulfinamide has a molecular weight of 267.39 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbut-3-en-2-yloxy)-N-propylbenzenesulfinamide is sourced from PubChem (CID 139639346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).