1-(4-tert-butylphenyl)-2-thiomorpholin-3-ylethanone

C16H23NOS — CID 116586667

IUPAC1-(4-tert-butylphenyl)-2-thiomorpholin-3-ylethanone
SMILESCC(C)(C)c1ccc(C(=O)CC2CSCCN2)cc1
InChIInChI=1S/C16H23NOS/c1-16(2,3)13-6-4-12(5-7-13)15(18)10-14-11-19-9-8-17-14/h4-7,14,17H,8-11H2,1-3H3
InChIKeyMLUABOBESWUUHO-UHFFFAOYSA-N
MW277.43 g/mol
LogP3.26
Rot. Bonds3

About 1-(4-tert-butylphenyl)-2-thiomorpholin-3-ylethanone

1-(4-tert-butylphenyl)-2-thiomorpholin-3-ylethanone (PubChem CID 116586667) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-thiomorpholin-3-ylethanone.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-thiomorpholin-3-ylethanone
PubChem CID116586667
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name1-(4-tert-butylphenyl)-2-thiomorpholin-3-ylethanone
SMILESCC(C)(C)c1ccc(C(=O)CC2CSCCN2)cc1
InChIInChI=1S/C16H23NOS/c1-16(2,3)13-6-4-12(5-7-13)15(18)10-14-11-19-9-8-17-14/h4-7,14,17H,8-11H2,1-3H3
InChIKeyMLUABOBESWUUHO-UHFFFAOYSA-N
XLogP3.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-tert-butylphenyl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119934945
1-(3-fluoro-5-methylphenyl)-2-thiomorpholin-3-ylethanone
CID 116586513
1-(5-methylthiophen-2-yl)-2-thiomorpholin-3-ylethanone
CID 116586505
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiomorpholin-3-ylethanone
CID 116586568
1-(3-propylphenyl)-2-thiomorpholin-3-ylethanone
CID 116586592
1-(3-propan-2-yloxyphenyl)-2-thiomorpholin-3-ylethanone
CID 116586621
N-[2-(3,4-dichlorophenyl)propan-2-yl]-2-thiomorpholin-3-ylacetamide
CID 119938128
1-(furan-2-yl)-2-thiomorpholin-3-ylethanone
CID 116586671
1-(3-cyclobutylphenyl)-2-thiomorpholin-3-ylethanone
CID 114607644
1-quinolin-3-yl-2-thiomorpholin-3-ylethanone
CID 116586477
1-(2-methyltriazol-4-yl)-2-thiomorpholin-3-ylethanone
CID 130603430
N-[2-(4-methoxyphenyl)-2-methylpropyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119938117

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-thiomorpholin-3-ylethanone?
The IUPAC name of 1-(4-tert-butylphenyl)-2-thiomorpholin-3-ylethanone (CID 116586667) is 1-(4-tert-butylphenyl)-2-thiomorpholin-3-ylethanone.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-thiomorpholin-3-ylethanone?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-thiomorpholin-3-ylethanone is CC(C)(C)c1ccc(C(=O)CC2CSCCN2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-thiomorpholin-3-ylethanone?
The InChIKey is MLUABOBESWUUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-16(2,3)13-6-4-12(5-7-13)15(18)10-14-11-19-9-8-17-14/h4-7,14,17H,8-11H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-2-thiomorpholin-3-ylethanone?
1-(4-tert-butylphenyl)-2-thiomorpholin-3-ylethanone has a molecular weight of 277.43 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-thiomorpholin-3-ylethanone is sourced from PubChem (CID 116586667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).