1-[(1R)-1-aminoethyl]-2-fluoro-5-methyl-4-[(sulfinoamino)methyl]benzene

C10H15FN2O2S — CID 66978050

IUPAC1-[(1R)-1-aminoethyl]-2-fluoro-5-methyl-4-[(sulfinoamino)methyl]benzene
SMILESCc1cc([C@@H](C)N)c(F)cc1CNS(=O)O
InChIInChI=1S/C10H15FN2O2S/c1-6-3-9(7(2)12)10(11)4-8(6)5-13-16(14)15/h3-4,7,13H,5,12H2,1-2H3,(H,14,15)/t7-/m1/s1
InChIKeyQCMVTFWIHFKMLQ-SSDOTTSWSA-N
MW246.31 g/mol
LogP1.38
Rot. Bonds4

About 1-[(1R)-1-aminoethyl]-2-fluoro-5-methyl-4-[(sulfinoamino)methyl]benzene

1-[(1R)-1-aminoethyl]-2-fluoro-5-methyl-4-[(sulfinoamino)methyl]benzene (PubChem CID 66978050) has the molecular formula C10H15FN2O2S and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-[(1R)-1-aminoethyl]-2-fluoro-5-methyl-4-[(sulfinoamino)methyl]benzene.

Molecular Properties

Compound Name1-[(1R)-1-aminoethyl]-2-fluoro-5-methyl-4-[(sulfinoamino)methyl]benzene
PubChem CID66978050
Molecular FormulaC10H15FN2O2S
Molecular Weight246.31 g/mol
Exact Mass246.08
IUPAC Name1-[(1R)-1-aminoethyl]-2-fluoro-5-methyl-4-[(sulfinoamino)methyl]benzene
SMILESCc1cc([C@@H](C)N)c(F)cc1CNS(=O)O
InChIInChI=1S/C10H15FN2O2S/c1-6-3-9(7(2)12)10(11)4-8(6)5-13-16(14)15/h3-4,7,13H,5,12H2,1-2H3,(H,14,15)/t7-/m1/s1
InChIKeyQCMVTFWIHFKMLQ-SSDOTTSWSA-N
XLogP1.38
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-aminoethyl]-2-fluoro-5-methyl-4-[(sulfinoamino)methyl]benzene?
The IUPAC name of 1-[(1R)-1-aminoethyl]-2-fluoro-5-methyl-4-[(sulfinoamino)methyl]benzene (CID 66978050) is 1-[(1R)-1-aminoethyl]-2-fluoro-5-methyl-4-[(sulfinoamino)methyl]benzene.
What is the SMILES notation for 1-[(1R)-1-aminoethyl]-2-fluoro-5-methyl-4-[(sulfinoamino)methyl]benzene?
The canonical SMILES for 1-[(1R)-1-aminoethyl]-2-fluoro-5-methyl-4-[(sulfinoamino)methyl]benzene is Cc1cc([C@@H](C)N)c(F)cc1CNS(=O)O.
What is the InChIKey of 1-[(1R)-1-aminoethyl]-2-fluoro-5-methyl-4-[(sulfinoamino)methyl]benzene?
The InChIKey is QCMVTFWIHFKMLQ-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H15FN2O2S/c1-6-3-9(7(2)12)10(11)4-8(6)5-13-16(14)15/h3-4,7,13H,5,12H2,1-2H3,(H,14,15)/t7-/m1/s1.
What are the key properties of 1-[(1R)-1-aminoethyl]-2-fluoro-5-methyl-4-[(sulfinoamino)methyl]benzene?
1-[(1R)-1-aminoethyl]-2-fluoro-5-methyl-4-[(sulfinoamino)methyl]benzene has a molecular weight of 246.31 g/mol, XLogP of 1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-aminoethyl]-2-fluoro-5-methyl-4-[(sulfinoamino)methyl]benzene is sourced from PubChem (CID 66978050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).