1-[4-(1,1-dioxothietan-3-yl)oxyphenyl]propan-2-amine

C12H17NO3S — CID 117391642

IUPAC1-[4-(1,1-dioxothietan-3-yl)oxyphenyl]propan-2-amine
SMILESCC(N)Cc1ccc(OC2CS(=O)(=O)C2)cc1
InChIInChI=1S/C12H17NO3S/c1-9(13)6-10-2-4-11(5-3-10)16-12-7-17(14,15)8-12/h2-5,9,12H,6-8,13H2,1H3
InChIKeyDVNPKSFINASYDN-UHFFFAOYSA-N
MW255.34 g/mol
LogP0.75
Rot. Bonds4

About 1-[4-(1,1-dioxothietan-3-yl)oxyphenyl]propan-2-amine

1-[4-(1,1-dioxothietan-3-yl)oxyphenyl]propan-2-amine (PubChem CID 117391642) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 1-[4-(1,1-dioxothietan-3-yl)oxyphenyl]propan-2-amine.

Molecular Properties

Compound Name1-[4-(1,1-dioxothietan-3-yl)oxyphenyl]propan-2-amine
PubChem CID117391642
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name1-[4-(1,1-dioxothietan-3-yl)oxyphenyl]propan-2-amine
SMILESCC(N)Cc1ccc(OC2CS(=O)(=O)C2)cc1
InChIInChI=1S/C12H17NO3S/c1-9(13)6-10-2-4-11(5-3-10)16-12-7-17(14,15)8-12/h2-5,9,12H,6-8,13H2,1H3
InChIKeyDVNPKSFINASYDN-UHFFFAOYSA-N
XLogP0.75
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1,1-dioxothiolan-3-yl)oxyphenyl]propan-2-ol
CID 113323142
3-[4-(1,1-dioxothietan-3-yl)oxyphenyl]butan-1-amine
CID 117426813
1-[5-(1,1-dioxothiolan-3-yl)oxy-2-pyridinyl]propan-2-amine
CID 79800002
4-[4-(2-hydroxypropyl)phenoxy]-1,1-dioxothiolan-3-ol
CID 115495876
1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]propan-2-amine
CID 107692941
3-[3-(1,1-dioxothietan-3-yl)oxyphenyl]-2-methylpropanoic acid
CID 117457795
2-[4-(2-aminopropyl)phenoxy]cycloheptan-1-ol
CID 115494554
1-[4-(1,1-dioxothiolan-3-yl)oxy-3,5-dimethylphenyl]propan-2-amine
CID 61057802
[4-(2-aminopropyl)phenyl] cyclopropanecarboxylate
CID 170864830
N-[4-(2-aminopropyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 63793779
[4-[(2R)-2-aminopropyl]phenyl] carbamate
CID 66608683
[4-(2-aminopropyl)phenyl] carbamate
CID 57045083

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-dioxothietan-3-yl)oxyphenyl]propan-2-amine?
The IUPAC name of 1-[4-(1,1-dioxothietan-3-yl)oxyphenyl]propan-2-amine (CID 117391642) is 1-[4-(1,1-dioxothietan-3-yl)oxyphenyl]propan-2-amine.
What is the SMILES notation for 1-[4-(1,1-dioxothietan-3-yl)oxyphenyl]propan-2-amine?
The canonical SMILES for 1-[4-(1,1-dioxothietan-3-yl)oxyphenyl]propan-2-amine is CC(N)Cc1ccc(OC2CS(=O)(=O)C2)cc1.
What is the InChIKey of 1-[4-(1,1-dioxothietan-3-yl)oxyphenyl]propan-2-amine?
The InChIKey is DVNPKSFINASYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-9(13)6-10-2-4-11(5-3-10)16-12-7-17(14,15)8-12/h2-5,9,12H,6-8,13H2,1H3.
What are the key properties of 1-[4-(1,1-dioxothietan-3-yl)oxyphenyl]propan-2-amine?
1-[4-(1,1-dioxothietan-3-yl)oxyphenyl]propan-2-amine has a molecular weight of 255.34 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-dioxothietan-3-yl)oxyphenyl]propan-2-amine is sourced from PubChem (CID 117391642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).