(4S)-4-ethyl-4-(2-fluoro-5-nitrophenyl)-2-methyl-5,6-dihydro-1,3-thiazine

C13H15FN2O2S — CID 58189462

IUPAC(4S)-4-ethyl-4-(2-fluoro-5-nitrophenyl)-2-methyl-5,6-dihydro-1,3-thiazine
SMILESCC[C@@]1(c2cc([N+](=O)[O-])ccc2F)CCSC(C)=N1
InChIInChI=1S/C13H15FN2O2S/c1-3-13(6-7-19-9(2)15-13)11-8-10(16(17)18)4-5-12(11)14/h4-5,8H,3,6-7H2,1-2H3/t13-/m0/s1
InChIKeyRGOSYFCBNXKRGG-ZDUSSCGKSA-N
MW282.34 g/mol
LogP3.89
Rot. Bonds3

About (4S)-4-ethyl-4-(2-fluoro-5-nitrophenyl)-2-methyl-5,6-dihydro-1,3-thiazine

(4S)-4-ethyl-4-(2-fluoro-5-nitrophenyl)-2-methyl-5,6-dihydro-1,3-thiazine (PubChem CID 58189462) has the molecular formula C13H15FN2O2S and a molecular weight of 282.34 g/mol. Its IUPAC name is (4S)-4-ethyl-4-(2-fluoro-5-nitrophenyl)-2-methyl-5,6-dihydro-1,3-thiazine.

Molecular Properties

Compound Name(4S)-4-ethyl-4-(2-fluoro-5-nitrophenyl)-2-methyl-5,6-dihydro-1,3-thiazine
PubChem CID58189462
Molecular FormulaC13H15FN2O2S
Molecular Weight282.34 g/mol
Exact Mass282.08
IUPAC Name(4S)-4-ethyl-4-(2-fluoro-5-nitrophenyl)-2-methyl-5,6-dihydro-1,3-thiazine
SMILESCC[C@@]1(c2cc([N+](=O)[O-])ccc2F)CCSC(C)=N1
InChIInChI=1S/C13H15FN2O2S/c1-3-13(6-7-19-9(2)15-13)11-8-10(16(17)18)4-5-12(11)14/h4-5,8H,3,6-7H2,1-2H3/t13-/m0/s1
InChIKeyRGOSYFCBNXKRGG-ZDUSSCGKSA-N
XLogP3.89
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Thiazole, 4,5-dihydro-2-(3-nitrophenyl)-
CID 293018
US9181236, Table A, 16
CID 89419819
US9181236, Table A, 11
CID 89419880
Thiazole, 4,5-dihydro-4,4-dimethyl-2-(2-(3-nitrophenyl)ethenyl)-
CID 6445974
Thiazole, 4,5-dihydro-4,4-dimethyl-2-(2-(4-nitrophenyl)ethenyl)-
CID 6445978
(4S)-4-(2-fluoro-5-nitrophenyl)-4-methyl-1,3-thiazin-2-amine
CID 68251752
(2S,5R)-5-ethylsulfonyl-2-(fluoromethyl)-2-(2-fluoro-5-nitrophenyl)-5-methyl-3,4-dihydropyridin-6-amine
CID 161879660
1-Nitro-3-[2-phenyl-2-(trifluoromethylsulfanyl)ethyl]benzene
CID 138979556
Methyl(3-nitrobenzyl)sulfane
CID 22031873
dodecyl 2-nitro-N-[3-(trifluoromethyl)phenyl]ethanimidothioate
CID 57247149
[(4aR*,7aS*)-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]thiazin-2-yl]amine
CID 57827660
3-[(4S)-4-ethyl-2-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoroaniline
CID 58189439

Frequently Asked Questions

What is the IUPAC name of (4S)-4-ethyl-4-(2-fluoro-5-nitrophenyl)-2-methyl-5,6-dihydro-1,3-thiazine?
The IUPAC name of (4S)-4-ethyl-4-(2-fluoro-5-nitrophenyl)-2-methyl-5,6-dihydro-1,3-thiazine (CID 58189462) is (4S)-4-ethyl-4-(2-fluoro-5-nitrophenyl)-2-methyl-5,6-dihydro-1,3-thiazine.
What is the SMILES notation for (4S)-4-ethyl-4-(2-fluoro-5-nitrophenyl)-2-methyl-5,6-dihydro-1,3-thiazine?
The canonical SMILES for (4S)-4-ethyl-4-(2-fluoro-5-nitrophenyl)-2-methyl-5,6-dihydro-1,3-thiazine is CC[C@@]1(c2cc([N+](=O)[O-])ccc2F)CCSC(C)=N1.
What is the InChIKey of (4S)-4-ethyl-4-(2-fluoro-5-nitrophenyl)-2-methyl-5,6-dihydro-1,3-thiazine?
The InChIKey is RGOSYFCBNXKRGG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H15FN2O2S/c1-3-13(6-7-19-9(2)15-13)11-8-10(16(17)18)4-5-12(11)14/h4-5,8H,3,6-7H2,1-2H3/t13-/m0/s1.
What are the key properties of (4S)-4-ethyl-4-(2-fluoro-5-nitrophenyl)-2-methyl-5,6-dihydro-1,3-thiazine?
(4S)-4-ethyl-4-(2-fluoro-5-nitrophenyl)-2-methyl-5,6-dihydro-1,3-thiazine has a molecular weight of 282.34 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-ethyl-4-(2-fluoro-5-nitrophenyl)-2-methyl-5,6-dihydro-1,3-thiazine is sourced from PubChem (CID 58189462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).