(3S)-4-butylsulfonyl-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)morpholine

C13H23N3O4S — CID 97344827

IUPAC(3S)-4-butylsulfonyl-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)morpholine
SMILESCCCCS(=O)(=O)N1CCOC[C@@H]1c1noc(C(C)C)n1
InChIInChI=1S/C13H23N3O4S/c1-4-5-8-21(17,18)16-6-7-19-9-11(16)12-14-13(10(2)3)20-15-12/h10-11H,4-9H2,1-3H3/t11-/m1/s1
InChIKeyWLMBAMGIZBSLTO-LLVKDONJSA-N
MW317.41 g/mol
LogP1.70
Rot. Bonds6

About (3S)-4-butylsulfonyl-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)morpholine

(3S)-4-butylsulfonyl-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)morpholine (PubChem CID 97344827) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is (3S)-4-butylsulfonyl-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)morpholine.

Molecular Properties

Compound Name(3S)-4-butylsulfonyl-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)morpholine
PubChem CID97344827
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Name(3S)-4-butylsulfonyl-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)morpholine
SMILESCCCCS(=O)(=O)N1CCOC[C@@H]1c1noc(C(C)C)n1
InChIInChI=1S/C13H23N3O4S/c1-4-5-8-21(17,18)16-6-7-19-9-11(16)12-14-13(10(2)3)20-15-12/h10-11H,4-9H2,1-3H3/t11-/m1/s1
InChIKeyWLMBAMGIZBSLTO-LLVKDONJSA-N
XLogP1.70
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-butylsulfonyl-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)morpholine?
The IUPAC name of (3S)-4-butylsulfonyl-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)morpholine (CID 97344827) is (3S)-4-butylsulfonyl-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)morpholine.
What is the SMILES notation for (3S)-4-butylsulfonyl-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)morpholine?
The canonical SMILES for (3S)-4-butylsulfonyl-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)morpholine is CCCCS(=O)(=O)N1CCOC[C@@H]1c1noc(C(C)C)n1.
What is the InChIKey of (3S)-4-butylsulfonyl-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)morpholine?
The InChIKey is WLMBAMGIZBSLTO-LLVKDONJSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-4-5-8-21(17,18)16-6-7-19-9-11(16)12-14-13(10(2)3)20-15-12/h10-11H,4-9H2,1-3H3/t11-/m1/s1.
What are the key properties of (3S)-4-butylsulfonyl-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)morpholine?
(3S)-4-butylsulfonyl-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)morpholine has a molecular weight of 317.41 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-butylsulfonyl-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)morpholine is sourced from PubChem (CID 97344827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).