3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol

C12H17NO3S — CID 60733467

IUPAC3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol
SMILESO=S1(=O)CCC(CNCc2cccc(O)c2)C1
InChIInChI=1S/C12H17NO3S/c14-12-3-1-2-10(6-12)7-13-8-11-4-5-17(15,16)9-11/h1-3,6,11,13-14H,4-5,7-9H2
InChIKeyDKDQMXCUAWNJOT-UHFFFAOYSA-N
MW255.34 g/mol
LogP0.92
Rot. Bonds4

About 3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol

3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol (PubChem CID 60733467) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol.

Molecular Properties

Compound Name3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol
PubChem CID60733467
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol
SMILESO=S1(=O)CCC(CNCc2cccc(O)c2)C1
InChIInChI=1S/C12H17NO3S/c14-12-3-1-2-10(6-12)7-13-8-11-4-5-17(15,16)9-11/h1-3,6,11,13-14H,4-5,7-9H2
InChIKeyDKDQMXCUAWNJOT-UHFFFAOYSA-N
XLogP0.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzene-1,2-diol
CID 60732747
3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzamide
CID 55026135
N-[(1,1-dioxothiolan-3-yl)methyl]-3-hydroxybenzamide
CID 62131621
N-[(4-bromo-3-methylphenyl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine
CID 95932163
1-(1,1-dioxothiolan-3-yl)-N-(naphthalen-1-ylmethyl)methanamine
CID 47158148
4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]pyridine-2-carbonitrile
CID 63881915
3-[(oxolan-3-ylmethylamino)methyl]phenol
CID 60920792
1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]methanamine
CID 60733465
1-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]methanamine
CID 60733380
4-chloro-2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol
CID 54915093
1-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]methanamine
CID 60733291
N-[(2-chloro-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 112651888

Frequently Asked Questions

What is the IUPAC name of 3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol?
The IUPAC name of 3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol (CID 60733467) is 3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol.
What is the SMILES notation for 3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol?
The canonical SMILES for 3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol is O=S1(=O)CCC(CNCc2cccc(O)c2)C1.
What is the InChIKey of 3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol?
The InChIKey is DKDQMXCUAWNJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c14-12-3-1-2-10(6-12)7-13-8-11-4-5-17(15,16)9-11/h1-3,6,11,13-14H,4-5,7-9H2.
What are the key properties of 3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol?
3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol has a molecular weight of 255.34 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol is sourced from PubChem (CID 60733467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).