1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[1-methyl-4-(trifluoromethylsulfonyl)-1,4-thiazinan-1-yl]butan-1-one

C24H36F3NO3S2 — CID 123622968

IUPAC1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[1-methyl-4-(trifluoromethylsulfonyl)-1,4-thiazinan-1-yl]butan-1-one
SMILESCC(C)(C)C(C(=O)c1ccc(C2CCCCC2)cc1)S1(C)CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C24H36F3NO3S2/c1-23(2,3)22(32(4)16-14-28(15-17-32)33(30,31)24(25,26)27)21(29)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h10-13,18,22H,5-9,14-17H2,1-4H3
InChIKeyJTZKWEQKXNDBRK-UHFFFAOYSA-N
MW507.68 g/mol
LogP5.93
Rot. Bonds5

About 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[1-methyl-4-(trifluoromethylsulfonyl)-1,4-thiazinan-1-yl]butan-1-one

1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[1-methyl-4-(trifluoromethylsulfonyl)-1,4-thiazinan-1-yl]butan-1-one (PubChem CID 123622968) has the molecular formula C24H36F3NO3S2 and a molecular weight of 507.68 g/mol. Its IUPAC name is 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[1-methyl-4-(trifluoromethylsulfonyl)-1,4-thiazinan-1-yl]butan-1-one.

Molecular Properties

Compound Name1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[1-methyl-4-(trifluoromethylsulfonyl)-1,4-thiazinan-1-yl]butan-1-one
PubChem CID123622968
Molecular FormulaC24H36F3NO3S2
Molecular Weight507.68 g/mol
Exact Mass507.21
IUPAC Name1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[1-methyl-4-(trifluoromethylsulfonyl)-1,4-thiazinan-1-yl]butan-1-one
SMILESCC(C)(C)C(C(=O)c1ccc(C2CCCCC2)cc1)S1(C)CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C24H36F3NO3S2/c1-23(2,3)22(32(4)16-14-28(15-17-32)33(30,31)24(25,26)27)21(29)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h10-13,18,22H,5-9,14-17H2,1-4H3
InChIKeyJTZKWEQKXNDBRK-UHFFFAOYSA-N
XLogP5.93
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.68
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfanyl)thiomorpholin-1-ium-1-yl]butan-1-one
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1-(4-cyclohexylphenyl)-2-[2-(4-cyclohexylphenyl)-1-hydroxy-2-oxoethoxy]-2-hydroxyethanone
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2-(4-acetylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylnaphthalen-1-yl)butan-1-one;2-(4-butylsulfonylthiomorpholin-1-ium-1-yl)-3,3-dimethyl-1-(4-methylphenyl)butan-1-one;1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one
CID 159119468
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1-(4-cyclohexylphenyl)-4,4,4-trifluorobutane-1,3-dione
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(E)-1-(4-cyclohexylphenyl)-4-(4-methylpiperazin-1-yl)but-2-ene-1,4-dione
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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[1-methyl-4-(trifluoromethylsulfonyl)-1,4-thiazinan-1-yl]butan-1-one?
The IUPAC name of 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[1-methyl-4-(trifluoromethylsulfonyl)-1,4-thiazinan-1-yl]butan-1-one (CID 123622968) is 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[1-methyl-4-(trifluoromethylsulfonyl)-1,4-thiazinan-1-yl]butan-1-one.
What is the SMILES notation for 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[1-methyl-4-(trifluoromethylsulfonyl)-1,4-thiazinan-1-yl]butan-1-one?
The canonical SMILES for 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[1-methyl-4-(trifluoromethylsulfonyl)-1,4-thiazinan-1-yl]butan-1-one is CC(C)(C)C(C(=O)c1ccc(C2CCCCC2)cc1)S1(C)CCN(S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[1-methyl-4-(trifluoromethylsulfonyl)-1,4-thiazinan-1-yl]butan-1-one?
The InChIKey is JTZKWEQKXNDBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F3NO3S2/c1-23(2,3)22(32(4)16-14-28(15-17-32)33(30,31)24(25,26)27)21(29)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h10-13,18,22H,5-9,14-17H2,1-4H3.
What are the key properties of 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[1-methyl-4-(trifluoromethylsulfonyl)-1,4-thiazinan-1-yl]butan-1-one?
1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[1-methyl-4-(trifluoromethylsulfonyl)-1,4-thiazinan-1-yl]butan-1-one has a molecular weight of 507.68 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylphenyl)-3,3-dimethyl-2-[1-methyl-4-(trifluoromethylsulfonyl)-1,4-thiazinan-1-yl]butan-1-one is sourced from PubChem (CID 123622968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).