2-[4-(aminomethyl)-1,1-dioxothiolan-3-yl]phenol

C11H15NO3S — CID 84801049

IUPAC2-[4-(aminomethyl)-1,1-dioxothiolan-3-yl]phenol
SMILESNCC1CS(=O)(=O)CC1c1ccccc1O
InChIInChI=1S/C11H15NO3S/c12-5-8-6-16(14,15)7-10(8)9-3-1-2-4-11(9)13/h1-4,8,10,13H,5-7,12H2
InChIKeyURSJLXBPPGBZCK-UHFFFAOYSA-N
MW241.31 g/mol
LogP0.48
Rot. Bonds2

About 2-[4-(aminomethyl)-1,1-dioxothiolan-3-yl]phenol

2-[4-(aminomethyl)-1,1-dioxothiolan-3-yl]phenol (PubChem CID 84801049) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-1,1-dioxothiolan-3-yl]phenol.

Molecular Properties

Compound Name2-[4-(aminomethyl)-1,1-dioxothiolan-3-yl]phenol
PubChem CID84801049
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name2-[4-(aminomethyl)-1,1-dioxothiolan-3-yl]phenol
SMILESNCC1CS(=O)(=O)CC1c1ccccc1O
InChIInChI=1S/C11H15NO3S/c12-5-8-6-16(14,15)7-10(8)9-3-1-2-4-11(9)13/h1-4,8,10,13H,5-7,12H2
InChIKeyURSJLXBPPGBZCK-UHFFFAOYSA-N
XLogP0.48
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-methylphenyl)-1,1-dioxothiolan-3-yl]methanamine
CID 84799841
4-(2-hydroxyphenyl)-1,1-dioxothiolane-3-carboxylic acid
CID 84805326
[4-(4-chlorophenyl)-1,1-dioxothiolan-3-yl]methanamine
CID 84806283
4-[3-(aminomethyl)-1,1-dioxothian-4-yl]phenol
CID 84805000
[4-(2-fluoroethyl)-1,1-dioxothiolan-3-yl]methanamine
CID 115020252
2-[(1S,2R)-2-methylcyclopropyl]phenol
CID 176896077
[4-(2-bromophenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 82625445
3-(2-methylphenyl)-1,1-dioxothian-4-amine
CID 84799838
2-(1,1-dioxo-1,4-thiazinan-3-yl)phenol
CID 105484645
2-(1,1-dioxothietan-3-yl)oxyphenol
CID 84680339
N-[2-[(1R,2R)-2-(aminomethyl)cyclopropyl]phenyl]acetamide;hydrochloride
CID 68925982
2-[(1R,2R)-2-(aminomethyl)cyclopropyl]-4-methylphenol
CID 130889443

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-1,1-dioxothiolan-3-yl]phenol?
The IUPAC name of 2-[4-(aminomethyl)-1,1-dioxothiolan-3-yl]phenol (CID 84801049) is 2-[4-(aminomethyl)-1,1-dioxothiolan-3-yl]phenol.
What is the SMILES notation for 2-[4-(aminomethyl)-1,1-dioxothiolan-3-yl]phenol?
The canonical SMILES for 2-[4-(aminomethyl)-1,1-dioxothiolan-3-yl]phenol is NCC1CS(=O)(=O)CC1c1ccccc1O.
What is the InChIKey of 2-[4-(aminomethyl)-1,1-dioxothiolan-3-yl]phenol?
The InChIKey is URSJLXBPPGBZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c12-5-8-6-16(14,15)7-10(8)9-3-1-2-4-11(9)13/h1-4,8,10,13H,5-7,12H2.
What are the key properties of 2-[4-(aminomethyl)-1,1-dioxothiolan-3-yl]phenol?
2-[4-(aminomethyl)-1,1-dioxothiolan-3-yl]phenol has a molecular weight of 241.31 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-1,1-dioxothiolan-3-yl]phenol is sourced from PubChem (CID 84801049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).