4-[3-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol

C12H17NO4S — CID 60882599

IUPAC4-[3-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol
SMILESCNCc1cccc(OC2CS(=O)(=O)CC2O)c1
InChIInChI=1S/C12H17NO4S/c1-13-6-9-3-2-4-10(5-9)17-12-8-18(15,16)7-11(12)14/h2-5,11-14H,6-8H2,1H3
InChIKeyQIEINQMVXWICBD-UHFFFAOYSA-N
MW271.34 g/mol
LogP-0.06
Rot. Bonds4

About 4-[3-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol

4-[3-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol (PubChem CID 60882599) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 4-[3-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[3-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol
PubChem CID60882599
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name4-[3-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol
SMILESCNCc1cccc(OC2CS(=O)(=O)CC2O)c1
InChIInChI=1S/C12H17NO4S/c1-13-6-9-3-2-4-10(5-9)17-12-8-18(15,16)7-11(12)14/h2-5,11-14H,6-8H2,1H3
InChIKeyQIEINQMVXWICBD-UHFFFAOYSA-N
XLogP-0.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-ethylphenoxy)-1,1-dioxothiolan-3-ol
CID 60877831
4-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol
CID 60887150
4-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]-1,1-dioxothiolan-3-ol
CID 63095858
4-[4-[(tert-butylamino)methyl]phenoxy]-1,1-dioxothiolan-3-ol
CID 63062037
4-(3,5-dimethylphenoxy)-1,1-dioxothiolan-3-ol
CID 60878976
ethane;1-(3-methoxyphenyl)-N-methylmethanamine
CID 142908093
N-(1,1-dioxothiolan-3-yl)-1-[3-(methylaminomethyl)phenyl]methanesulfonamide
CID 106059827
methyl 3-(4-amino-1,1-dioxothiolan-3-yl)oxybenzoate
CID 117053605
N-[[3-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-1-amine
CID 54914729
4-[4-(1-aminoethyl)-3-fluorophenoxy]-1,1-dioxothiolan-3-ol
CID 107716005
3-[3-(1,1-dioxothietan-3-yl)oxyphenyl]-2-methylpropanoic acid
CID 117457795
4-[4-[1-(ethylamino)propyl]phenoxy]-1,1-dioxothiolan-3-ol
CID 60889931

Frequently Asked Questions

What is the IUPAC name of 4-[3-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[3-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol (CID 60882599) is 4-[3-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[3-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[3-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol is CNCc1cccc(OC2CS(=O)(=O)CC2O)c1.
What is the InChIKey of 4-[3-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol?
The InChIKey is QIEINQMVXWICBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-13-6-9-3-2-4-10(5-9)17-12-8-18(15,16)7-11(12)14/h2-5,11-14H,6-8H2,1H3.
What are the key properties of 4-[3-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol?
4-[3-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol has a molecular weight of 271.34 g/mol, XLogP of -0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 60882599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).