3-fluoro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-sulfinic acid

C11H16FNO4S2 — CID 146612125

IUPAC3-fluoro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-sulfinic acid
SMILESCN(Cc1cc(F)c(S(=O)O)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C11H16FNO4S2/c1-11(2,3)17-10(14)13(4)6-7-5-8(12)9(18-7)19(15)16/h5H,6H2,1-4H3,(H,15,16)
InChIKeyHFRDFWYWWUIMLM-UHFFFAOYSA-N
MW309.38 g/mol
LogP2.83
Rot. Bonds3

About 3-fluoro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-sulfinic acid

3-fluoro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-sulfinic acid (PubChem CID 146612125) has the molecular formula C11H16FNO4S2 and a molecular weight of 309.38 g/mol. Its IUPAC name is 3-fluoro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-sulfinic acid.

Molecular Properties

Compound Name3-fluoro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-sulfinic acid
PubChem CID146612125
Molecular FormulaC11H16FNO4S2
Molecular Weight309.38 g/mol
Exact Mass309.05
IUPAC Name3-fluoro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-sulfinic acid
SMILESCN(Cc1cc(F)c(S(=O)O)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C11H16FNO4S2/c1-11(2,3)17-10(14)13(4)6-7-5-8(12)9(18-7)19(15)16/h5H,6H2,1-4H3,(H,15,16)
InChIKeyHFRDFWYWWUIMLM-UHFFFAOYSA-N
XLogP2.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 3-fluoro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-sulfinic acid with MolForge

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Related Compounds

tert-butyl N-[[5-(S-amino-N-methylsulfonimidoyl)-4-fluorothiophen-2-yl]methyl]-N-cyclobutylcarbamate
CID 163662881
tert-butyl N-methyl-N-(thiophen-2-ylmethyl)carbamate
CID 63790264
tert-butyl N-cyclobutyl-N-[(4-fluoro-5-sulfamoylthiophen-2-yl)methyl]carbamate
CID 146611530
tert-butyl N-[[5-(aminosulfonimidoyl)-4-fluorothiophen-2-yl]methyl]-N-cyclobutylcarbamate
CID 146611531
tert-butyl N-[(4-fluorothiophen-2-yl)methyl]-N-propylcarbamate
CID 146612126
tert-butyl N-[(4-fluoro-5-sulfamoylthiophen-2-yl)methyl]-N-methylcarbamate
CID 146612127
tert-butyl N-[(4-fluorothiophen-2-yl)methyl]-N-methylcarbamate
CID 151880346
tert-butyl N-[[5-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-4-fluorothiophen-2-yl]methyl]-N-methylcarbamate
CID 167348401
tert-butyl N-[[5-[[tert-butyl(dimethyl)silyl]sulfamoyl]-4-fluorothiophen-2-yl]methyl]-N-methylcarbamate
CID 174041562
tert-butyl N-{[5-(fluorosulfonyl)thiophen-2-yl]methyl}carbamate
CID 165993972
5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-sulfonic acid
CID 87530646
tert-butyl N-(methylsulfonyl)-N-(2-thienylmethyl)carbamate
CID 1484597

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-sulfinic acid?
The IUPAC name of 3-fluoro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-sulfinic acid (CID 146612125) is 3-fluoro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-sulfinic acid.
What is the SMILES notation for 3-fluoro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-sulfinic acid?
The canonical SMILES for 3-fluoro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-sulfinic acid is CN(Cc1cc(F)c(S(=O)O)s1)C(=O)OC(C)(C)C.
What is the InChIKey of 3-fluoro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-sulfinic acid?
The InChIKey is HFRDFWYWWUIMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO4S2/c1-11(2,3)17-10(14)13(4)6-7-5-8(12)9(18-7)19(15)16/h5H,6H2,1-4H3,(H,15,16).
What are the key properties of 3-fluoro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-sulfinic acid?
3-fluoro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-sulfinic acid has a molecular weight of 309.38 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-sulfinic acid is sourced from PubChem (CID 146612125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).