1-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]-2-thiomorpholin-4-ylethanone

C20H29NOS — CID 1277476

IUPAC1-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]-2-thiomorpholin-4-ylethanone
SMILESCc1cc(C)c(C2(C)CC(C(=O)CN3CCSCC3)C2)c(C)c1
InChIInChI=1S/C20H29NOS/c1-14-9-15(2)19(16(3)10-14)20(4)11-17(12-20)18(22)13-21-5-7-23-8-6-21/h9-10,17H,5-8,11-13H2,1-4H3
InChIKeyYRXNBGXJUMKBHF-UHFFFAOYSA-N
MW331.53 g/mol
LogP3.90
Rot. Bonds4

About 1-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]-2-thiomorpholin-4-ylethanone

1-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]-2-thiomorpholin-4-ylethanone (PubChem CID 1277476) has the molecular formula C20H29NOS and a molecular weight of 331.53 g/mol. Its IUPAC name is 1-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]-2-thiomorpholin-4-ylethanone.

Molecular Properties

Compound Name1-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]-2-thiomorpholin-4-ylethanone
PubChem CID1277476
Molecular FormulaC20H29NOS
Molecular Weight331.53 g/mol
Exact Mass331.20
IUPAC Name1-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]-2-thiomorpholin-4-ylethanone
SMILESCc1cc(C)c(C2(C)CC(C(=O)CN3CCSCC3)C2)c(C)c1
InChIInChI=1S/C20H29NOS/c1-14-9-15(2)19(16(3)10-14)20(4)11-17(12-20)18(22)13-21-5-7-23-8-6-21/h9-10,17H,5-8,11-13H2,1-4H3
InChIKeyYRXNBGXJUMKBHF-UHFFFAOYSA-N
XLogP3.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.53
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]-2-thiomorpholin-4-ylethanone?
The IUPAC name of 1-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]-2-thiomorpholin-4-ylethanone (CID 1277476) is 1-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]-2-thiomorpholin-4-ylethanone.
What is the SMILES notation for 1-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]-2-thiomorpholin-4-ylethanone?
The canonical SMILES for 1-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]-2-thiomorpholin-4-ylethanone is Cc1cc(C)c(C2(C)CC(C(=O)CN3CCSCC3)C2)c(C)c1.
What is the InChIKey of 1-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]-2-thiomorpholin-4-ylethanone?
The InChIKey is YRXNBGXJUMKBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NOS/c1-14-9-15(2)19(16(3)10-14)20(4)11-17(12-20)18(22)13-21-5-7-23-8-6-21/h9-10,17H,5-8,11-13H2,1-4H3.
What are the key properties of 1-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]-2-thiomorpholin-4-ylethanone?
1-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]-2-thiomorpholin-4-ylethanone has a molecular weight of 331.53 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-3-(2,4,6-trimethylphenyl)cyclobutyl]-2-thiomorpholin-4-ylethanone is sourced from PubChem (CID 1277476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).