(2S)-2-[(E)-3-methylbut-1-enyl]-4-(4-methylphenyl)sulfonylmorpholine

C16H23NO3S — CID 52921190

IUPAC(2S)-2-[(E)-3-methylbut-1-enyl]-4-(4-methylphenyl)sulfonylmorpholine
SMILESCc1ccc(S(=O)(=O)N2CCO[C@@H](/C=C/C(C)C)C2)cc1
InChIInChI=1S/C16H23NO3S/c1-13(2)4-7-15-12-17(10-11-20-15)21(18,19)16-8-5-14(3)6-9-16/h4-9,13,15H,10-12H2,1-3H3/b7-4+/t15-/m0/s1
InChIKeyCDNPQHIZEXYHLN-SZTZYQKNSA-N
MW309.43 g/mol
LogP2.60
Rot. Bonds4

About (2S)-2-[(E)-3-methylbut-1-enyl]-4-(4-methylphenyl)sulfonylmorpholine

(2S)-2-[(E)-3-methylbut-1-enyl]-4-(4-methylphenyl)sulfonylmorpholine (PubChem CID 52921190) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is (2S)-2-[(E)-3-methylbut-1-enyl]-4-(4-methylphenyl)sulfonylmorpholine.

Molecular Properties

Compound Name(2S)-2-[(E)-3-methylbut-1-enyl]-4-(4-methylphenyl)sulfonylmorpholine
PubChem CID52921190
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name(2S)-2-[(E)-3-methylbut-1-enyl]-4-(4-methylphenyl)sulfonylmorpholine
SMILESCc1ccc(S(=O)(=O)N2CCO[C@@H](/C=C/C(C)C)C2)cc1
InChIInChI=1S/C16H23NO3S/c1-13(2)4-7-15-12-17(10-11-20-15)21(18,19)16-8-5-14(3)6-9-16/h4-9,13,15H,10-12H2,1-3H3/b7-4+/t15-/m0/s1
InChIKeyCDNPQHIZEXYHLN-SZTZYQKNSA-N
XLogP2.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.60
H-Bond Donors ≤ 50
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 (2S)-2-[(E)-3-methylbut-1-enyl]-4-(4-methylphenyl)sulfonylmorpholine?
The IUPAC name of (2S)-2-[(E)-3-methylbut-1-enyl]-4-(4-methylphenyl)sulfonylmorpholine (CID 52921190) is (2S)-2-[(E)-3-methylbut-1-enyl]-4-(4-methylphenyl)sulfonylmorpholine.
What is the SMILES notation for (2S)-2-[(E)-3-methylbut-1-enyl]-4-(4-methylphenyl)sulfonylmorpholine?
The canonical SMILES for (2S)-2-[(E)-3-methylbut-1-enyl]-4-(4-methylphenyl)sulfonylmorpholine is Cc1ccc(S(=O)(=O)N2CCO[C@@H](/C=C/C(C)C)C2)cc1.
What is the InChIKey of (2S)-2-[(E)-3-methylbut-1-enyl]-4-(4-methylphenyl)sulfonylmorpholine?
The InChIKey is CDNPQHIZEXYHLN-SZTZYQKNSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-13(2)4-7-15-12-17(10-11-20-15)21(18,19)16-8-5-14(3)6-9-16/h4-9,13,15H,10-12H2,1-3H3/b7-4+/t15-/m0/s1.
What are the key properties of (2S)-2-[(E)-3-methylbut-1-enyl]-4-(4-methylphenyl)sulfonylmorpholine?
(2S)-2-[(E)-3-methylbut-1-enyl]-4-(4-methylphenyl)sulfonylmorpholine has a molecular weight of 309.43 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(E)-3-methylbut-1-enyl]-4-(4-methylphenyl)sulfonylmorpholine is sourced from PubChem (CID 52921190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).