4-methylsulfanyl-2-(4-nitrophenyl)-5,6,7,8-tetrahydro-1,3-benzoxazin-1-ium

C15H15N2O3S+ — CID 7731141

IUPAC4-methylsulfanyl-2-(4-nitrophenyl)-5,6,7,8-tetrahydro-1,3-benzoxazin-1-ium
SMILESCSc1nc(-c2ccc([N+](=O)[O-])cc2)[o+]c2c1CCCC2
InChIInChI=1S/C15H15N2O3S/c1-21-15-12-4-2-3-5-13(12)20-14(16-15)10-6-8-11(9-7-10)17(18)19/h6-9H,2-5H2,1H3/q+1
InChIKeyJOSNICJXBJXRIL-UHFFFAOYSA-N
MW303.36 g/mol
LogP4.13
Rot. Bonds3

About 4-methylsulfanyl-2-(4-nitrophenyl)-5,6,7,8-tetrahydro-1,3-benzoxazin-1-ium

4-methylsulfanyl-2-(4-nitrophenyl)-5,6,7,8-tetrahydro-1,3-benzoxazin-1-ium (PubChem CID 7731141) has the molecular formula C15H15N2O3S+ and a molecular weight of 303.36 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(4-nitrophenyl)-5,6,7,8-tetrahydro-1,3-benzoxazin-1-ium.

Molecular Properties

Compound Name4-methylsulfanyl-2-(4-nitrophenyl)-5,6,7,8-tetrahydro-1,3-benzoxazin-1-ium
PubChem CID7731141
Molecular FormulaC15H15N2O3S+
Molecular Weight303.36 g/mol
Exact Mass303.08
IUPAC Name4-methylsulfanyl-2-(4-nitrophenyl)-5,6,7,8-tetrahydro-1,3-benzoxazin-1-ium
SMILESCSc1nc(-c2ccc([N+](=O)[O-])cc2)[o+]c2c1CCCC2
InChIInChI=1S/C15H15N2O3S/c1-21-15-12-4-2-3-5-13(12)20-14(16-15)10-6-8-11(9-7-10)17(18)19/h6-9H,2-5H2,1H3/q+1
InChIKeyJOSNICJXBJXRIL-UHFFFAOYSA-N
XLogP4.13
TPSA67.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-(4-nitrophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene
CID 15325074
N-methyl-2-(4-nitrophenyl)-5,6,7,8-tetrahydroquinazolin-4-amine
CID 62190595
5-methyl-4-methylsulfanyl-2-[(4-nitrophenyl)methyl]-1,3-oxazole
CID 5323678
N-methyl-2-(4-nitrophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 62191053
2,6-difluoro-3-(4-nitrophenyl)pyridine
CID 101450711
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
2-(4-methoxyphenyl)-4-methylsulfanyl-6-nitroquinazoline
CID 629928
9-chloro-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline
CID 82274827
(7aS)-7a-methyl-2-(4-nitrophenyl)-1-oxido-4,5,6,7-tetrahydrobenzimidazol-1-ium
CID 7427315
CID 59711141
CID 59711141
7-nitro-2,3,4,9-tetrahydro-1H-carbazole
CID 15621612
N-(cyclohexylideneamino)-4-nitroaniline
CID 616169

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(4-nitrophenyl)-5,6,7,8-tetrahydro-1,3-benzoxazin-1-ium?
The IUPAC name of 4-methylsulfanyl-2-(4-nitrophenyl)-5,6,7,8-tetrahydro-1,3-benzoxazin-1-ium (CID 7731141) is 4-methylsulfanyl-2-(4-nitrophenyl)-5,6,7,8-tetrahydro-1,3-benzoxazin-1-ium.
What is the SMILES notation for 4-methylsulfanyl-2-(4-nitrophenyl)-5,6,7,8-tetrahydro-1,3-benzoxazin-1-ium?
The canonical SMILES for 4-methylsulfanyl-2-(4-nitrophenyl)-5,6,7,8-tetrahydro-1,3-benzoxazin-1-ium is CSc1nc(-c2ccc([N+](=O)[O-])cc2)[o+]c2c1CCCC2.
What is the InChIKey of 4-methylsulfanyl-2-(4-nitrophenyl)-5,6,7,8-tetrahydro-1,3-benzoxazin-1-ium?
The InChIKey is JOSNICJXBJXRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N2O3S/c1-21-15-12-4-2-3-5-13(12)20-14(16-15)10-6-8-11(9-7-10)17(18)19/h6-9H,2-5H2,1H3/q+1.
What are the key properties of 4-methylsulfanyl-2-(4-nitrophenyl)-5,6,7,8-tetrahydro-1,3-benzoxazin-1-ium?
4-methylsulfanyl-2-(4-nitrophenyl)-5,6,7,8-tetrahydro-1,3-benzoxazin-1-ium has a molecular weight of 303.36 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(4-nitrophenyl)-5,6,7,8-tetrahydro-1,3-benzoxazin-1-ium is sourced from PubChem (CID 7731141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).