(2S)-1-tert-butylsulfonyl-2-ethenyl-2,3-dihydroindole

C14H19NO2S — CID 135067727

IUPAC(2S)-1-tert-butylsulfonyl-2-ethenyl-2,3-dihydroindole
SMILESC=C[C@@H]1Cc2ccccc2N1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C14H19NO2S/c1-5-12-10-11-8-6-7-9-13(11)15(12)18(16,17)14(2,3)4/h5-9,12H,1,10H2,2-4H3/t12-/m1/s1
InChIKeyVUCQKUSWPWBJPG-GFCCVEGCSA-N
MW265.38 g/mol
LogP2.73
Rot. Bonds2

About (2S)-1-tert-butylsulfonyl-2-ethenyl-2,3-dihydroindole

(2S)-1-tert-butylsulfonyl-2-ethenyl-2,3-dihydroindole (PubChem CID 135067727) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is (2S)-1-tert-butylsulfonyl-2-ethenyl-2,3-dihydroindole.

Molecular Properties

Compound Name(2S)-1-tert-butylsulfonyl-2-ethenyl-2,3-dihydroindole
PubChem CID135067727
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name(2S)-1-tert-butylsulfonyl-2-ethenyl-2,3-dihydroindole
SMILESC=C[C@@H]1Cc2ccccc2N1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C14H19NO2S/c1-5-12-10-11-8-6-7-9-13(11)15(12)18(16,17)14(2,3)4/h5-9,12H,1,10H2,2-4H3/t12-/m1/s1
InChIKeyVUCQKUSWPWBJPG-GFCCVEGCSA-N
XLogP2.73
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.73
H-Bond Donors ≤ 50
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 (2S)-1-tert-butylsulfonyl-2-ethenyl-2,3-dihydroindole?
The IUPAC name of (2S)-1-tert-butylsulfonyl-2-ethenyl-2,3-dihydroindole (CID 135067727) is (2S)-1-tert-butylsulfonyl-2-ethenyl-2,3-dihydroindole.
What is the SMILES notation for (2S)-1-tert-butylsulfonyl-2-ethenyl-2,3-dihydroindole?
The canonical SMILES for (2S)-1-tert-butylsulfonyl-2-ethenyl-2,3-dihydroindole is C=C[C@@H]1Cc2ccccc2N1S(=O)(=O)C(C)(C)C.
What is the InChIKey of (2S)-1-tert-butylsulfonyl-2-ethenyl-2,3-dihydroindole?
The InChIKey is VUCQKUSWPWBJPG-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-5-12-10-11-8-6-7-9-13(11)15(12)18(16,17)14(2,3)4/h5-9,12H,1,10H2,2-4H3/t12-/m1/s1.
What are the key properties of (2S)-1-tert-butylsulfonyl-2-ethenyl-2,3-dihydroindole?
(2S)-1-tert-butylsulfonyl-2-ethenyl-2,3-dihydroindole has a molecular weight of 265.38 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-tert-butylsulfonyl-2-ethenyl-2,3-dihydroindole is sourced from PubChem (CID 135067727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).