2-tert-butylsulfanyl-1-[3-(1,3,5-trimethylpyrazol-4-yl)morpholin-4-yl]ethanone

C16H27N3O2S — CID 75471267

IUPAC2-tert-butylsulfanyl-1-[3-(1,3,5-trimethylpyrazol-4-yl)morpholin-4-yl]ethanone
SMILESCc1nn(C)c(C)c1C1COCCN1C(=O)CSC(C)(C)C
InChIInChI=1S/C16H27N3O2S/c1-11-15(12(2)18(6)17-11)13-9-21-8-7-19(13)14(20)10-22-16(3,4)5/h13H,7-10H2,1-6H3
InChIKeyVPCYEHUJBVRMSK-UHFFFAOYSA-N
MW325.48 g/mol
LogP2.47
Rot. Bonds3

About 2-tert-butylsulfanyl-1-[3-(1,3,5-trimethylpyrazol-4-yl)morpholin-4-yl]ethanone

2-tert-butylsulfanyl-1-[3-(1,3,5-trimethylpyrazol-4-yl)morpholin-4-yl]ethanone (PubChem CID 75471267) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-1-[3-(1,3,5-trimethylpyrazol-4-yl)morpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-tert-butylsulfanyl-1-[3-(1,3,5-trimethylpyrazol-4-yl)morpholin-4-yl]ethanone
PubChem CID75471267
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC Name2-tert-butylsulfanyl-1-[3-(1,3,5-trimethylpyrazol-4-yl)morpholin-4-yl]ethanone
SMILESCc1nn(C)c(C)c1C1COCCN1C(=O)CSC(C)(C)C
InChIInChI=1S/C16H27N3O2S/c1-11-15(12(2)18(6)17-11)13-9-21-8-7-19(13)14(20)10-22-16(3,4)5/h13H,7-10H2,1-6H3
InChIKeyVPCYEHUJBVRMSK-UHFFFAOYSA-N
XLogP2.47
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-1-[3-(1,3,5-trimethylpyrazol-4-yl)morpholin-4-yl]ethanone?
The IUPAC name of 2-tert-butylsulfanyl-1-[3-(1,3,5-trimethylpyrazol-4-yl)morpholin-4-yl]ethanone (CID 75471267) is 2-tert-butylsulfanyl-1-[3-(1,3,5-trimethylpyrazol-4-yl)morpholin-4-yl]ethanone.
What is the SMILES notation for 2-tert-butylsulfanyl-1-[3-(1,3,5-trimethylpyrazol-4-yl)morpholin-4-yl]ethanone?
The canonical SMILES for 2-tert-butylsulfanyl-1-[3-(1,3,5-trimethylpyrazol-4-yl)morpholin-4-yl]ethanone is Cc1nn(C)c(C)c1C1COCCN1C(=O)CSC(C)(C)C.
What is the InChIKey of 2-tert-butylsulfanyl-1-[3-(1,3,5-trimethylpyrazol-4-yl)morpholin-4-yl]ethanone?
The InChIKey is VPCYEHUJBVRMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-11-15(12(2)18(6)17-11)13-9-21-8-7-19(13)14(20)10-22-16(3,4)5/h13H,7-10H2,1-6H3.
What are the key properties of 2-tert-butylsulfanyl-1-[3-(1,3,5-trimethylpyrazol-4-yl)morpholin-4-yl]ethanone?
2-tert-butylsulfanyl-1-[3-(1,3,5-trimethylpyrazol-4-yl)morpholin-4-yl]ethanone has a molecular weight of 325.48 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-1-[3-(1,3,5-trimethylpyrazol-4-yl)morpholin-4-yl]ethanone is sourced from PubChem (CID 75471267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).