1-[4-(1,1-dioxothiolan-3-yl)oxy-3,5-dimethylphenyl]butan-2-amine

C16H25NO3S — CID 61057921

IUPAC1-[4-(1,1-dioxothiolan-3-yl)oxy-3,5-dimethylphenyl]butan-2-amine
SMILESCCC(N)Cc1cc(C)c(OC2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C16H25NO3S/c1-4-14(17)9-13-7-11(2)16(12(3)8-13)20-15-5-6-21(18,19)10-15/h7-8,14-15H,4-6,9-10,17H2,1-3H3
InChIKeyREAZGXSQGPUIOZ-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.15
Rot. Bonds5

About 1-[4-(1,1-dioxothiolan-3-yl)oxy-3,5-dimethylphenyl]butan-2-amine

1-[4-(1,1-dioxothiolan-3-yl)oxy-3,5-dimethylphenyl]butan-2-amine (PubChem CID 61057921) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 1-[4-(1,1-dioxothiolan-3-yl)oxy-3,5-dimethylphenyl]butan-2-amine.

Molecular Properties

Compound Name1-[4-(1,1-dioxothiolan-3-yl)oxy-3,5-dimethylphenyl]butan-2-amine
PubChem CID61057921
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name1-[4-(1,1-dioxothiolan-3-yl)oxy-3,5-dimethylphenyl]butan-2-amine
SMILESCCC(N)Cc1cc(C)c(OC2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C16H25NO3S/c1-4-14(17)9-13-7-11(2)16(12(3)8-13)20-15-5-6-21(18,19)10-15/h7-8,14-15H,4-6,9-10,17H2,1-3H3
InChIKeyREAZGXSQGPUIOZ-UHFFFAOYSA-N
XLogP2.15
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1,1-dioxothiolan-3-yl)oxy-3,5-dimethylphenyl]propan-2-amine
CID 61057802
1-[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]butan-2-amine
CID 115962977
3-[4-(chloromethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide
CID 54914785
3-[4-(bromomethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide
CID 54914835
1-[2-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]butan-2-amine
CID 115958816
1-[2-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]butan-2-amine
CID 61057800
1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]propan-2-amine
CID 61057801
1-(3,5-dibromo-4-cycloheptyloxyphenyl)butan-2-amine
CID 107739935
N-[[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]methyl]ethanamine
CID 115961167
1-[3,5-dimethyl-4-[(5-methyloxolan-2-yl)methoxy]phenyl]butan-2-amine
CID 103136573
1-(3,5-dimethyl-4-propoxyphenyl)butan-2-amine;hydrochloride
CID 170890397
1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]propan-2-amine
CID 107692941

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-dioxothiolan-3-yl)oxy-3,5-dimethylphenyl]butan-2-amine?
The IUPAC name of 1-[4-(1,1-dioxothiolan-3-yl)oxy-3,5-dimethylphenyl]butan-2-amine (CID 61057921) is 1-[4-(1,1-dioxothiolan-3-yl)oxy-3,5-dimethylphenyl]butan-2-amine.
What is the SMILES notation for 1-[4-(1,1-dioxothiolan-3-yl)oxy-3,5-dimethylphenyl]butan-2-amine?
The canonical SMILES for 1-[4-(1,1-dioxothiolan-3-yl)oxy-3,5-dimethylphenyl]butan-2-amine is CCC(N)Cc1cc(C)c(OC2CCS(=O)(=O)C2)c(C)c1.
What is the InChIKey of 1-[4-(1,1-dioxothiolan-3-yl)oxy-3,5-dimethylphenyl]butan-2-amine?
The InChIKey is REAZGXSQGPUIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-4-14(17)9-13-7-11(2)16(12(3)8-13)20-15-5-6-21(18,19)10-15/h7-8,14-15H,4-6,9-10,17H2,1-3H3.
What are the key properties of 1-[4-(1,1-dioxothiolan-3-yl)oxy-3,5-dimethylphenyl]butan-2-amine?
1-[4-(1,1-dioxothiolan-3-yl)oxy-3,5-dimethylphenyl]butan-2-amine has a molecular weight of 311.45 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-dioxothiolan-3-yl)oxy-3,5-dimethylphenyl]butan-2-amine is sourced from PubChem (CID 61057921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).