(2S)-8-fluoro-2-(methoxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine;sulfane

C11H16FNO2S — CID 159298384

IUPAC(2S)-8-fluoro-2-(methoxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine;sulfane
SMILESCOC[C@@H]1CN(C)c2cccc(F)c2O1.S
InChIInChI=1S/C11H14FNO2.H2S/c1-13-6-8(7-14-2)15-11-9(12)4-3-5-10(11)13;/h3-5,8H,6-7H2,1-2H3;1H2/t8-;/m0./s1
InChIKeyLBABSIXUYMPLHF-QRPNPIFTSA-N
MW245.32 g/mol
LogP1.78
Rot. Bonds2

About (2S)-8-fluoro-2-(methoxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine;sulfane

(2S)-8-fluoro-2-(methoxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine;sulfane (PubChem CID 159298384) has the molecular formula C11H16FNO2S and a molecular weight of 245.32 g/mol. Its IUPAC name is (2S)-8-fluoro-2-(methoxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine;sulfane.

Molecular Properties

Compound Name(2S)-8-fluoro-2-(methoxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine;sulfane
PubChem CID159298384
Molecular FormulaC11H16FNO2S
Molecular Weight245.32 g/mol
Exact Mass245.09
IUPAC Name(2S)-8-fluoro-2-(methoxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine;sulfane
SMILESCOC[C@@H]1CN(C)c2cccc(F)c2O1.S
InChIInChI=1S/C11H14FNO2.H2S/c1-13-6-8(7-14-2)15-11-9(12)4-3-5-10(11)13;/h3-5,8H,6-7H2,1-2H3;1H2/t8-;/m0./s1
InChIKeyLBABSIXUYMPLHF-QRPNPIFTSA-N
XLogP1.78
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methane;(2R)-2-(methoxymethyl)-4,8-dimethyl-2,3-dihydro-1,4-benzoxazine
CID 157326649
(2R)-2-(methoxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 58740927
(2R)-6-fluoro-2-(methoxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine;methane
CID 158115173
[(2S)-8-(2-fluorophenyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanamine
CID 24985008
(2R)-7-chloro-2-(methoxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 58628151
(2S)-2-(methoxymethyl)-4,7-dimethyl-2,3-dihydro-1,4-benzoxazine;sulfane
CID 158856728
O-[(4-fluoro-1-methyl-2,3-dihydroindol-3-yl)methyl]hydroxylamine
CID 117199932
[(2S)-4,8-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanol
CID 58765444
(2R)-2-(methoxymethyl)-4,7-dimethyl-2,3-dihydro-1,4-benzoxazine
CID 58740905
[1-[4-[[(2S)-8-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate
CID 66869508
(3S)-7-fluoro-3-(methoxymethyl)-2,3-dihydro-1-benzofuran;sulfane
CID 162071384
[(2S)-4-methyl-8-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methanamine
CID 68547165

Frequently Asked Questions

What is the IUPAC name of (2S)-8-fluoro-2-(methoxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine;sulfane?
The IUPAC name of (2S)-8-fluoro-2-(methoxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine;sulfane (CID 159298384) is (2S)-8-fluoro-2-(methoxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine;sulfane.
What is the SMILES notation for (2S)-8-fluoro-2-(methoxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine;sulfane?
The canonical SMILES for (2S)-8-fluoro-2-(methoxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine;sulfane is COC[C@@H]1CN(C)c2cccc(F)c2O1.S.
What is the InChIKey of (2S)-8-fluoro-2-(methoxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine;sulfane?
The InChIKey is LBABSIXUYMPLHF-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H14FNO2.H2S/c1-13-6-8(7-14-2)15-11-9(12)4-3-5-10(11)13;/h3-5,8H,6-7H2,1-2H3;1H2/t8-;/m0./s1.
What are the key properties of (2S)-8-fluoro-2-(methoxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine;sulfane?
(2S)-8-fluoro-2-(methoxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine;sulfane has a molecular weight of 245.32 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-fluoro-2-(methoxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine;sulfane is sourced from PubChem (CID 159298384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).