1,2,3,4-tetrahydrochrysene;2H-1,3-thiazine;hydrobromide

C22H22BrNS — CID 174283685

IUPAC1,2,3,4-tetrahydrochrysene;2H-1,3-thiazine;hydrobromide
SMILESBr.C1=CSCN=C1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C4H5NS.BrH/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-5-4-6-3-1;/h1,3,5,7,9-12H,2,4,6,8H2;1-3H,4H2;1H
InChIKeyJIPYIGUHMYALJG-UHFFFAOYSA-N
MW412.40 g/mol
LogP6.72
Rot. Bonds

About 1,2,3,4-tetrahydrochrysene;2H-1,3-thiazine;hydrobromide

1,2,3,4-tetrahydrochrysene;2H-1,3-thiazine;hydrobromide (PubChem CID 174283685) has the molecular formula C22H22BrNS and a molecular weight of 412.40 g/mol. Its IUPAC name is 1,2,3,4-tetrahydrochrysene;2H-1,3-thiazine;hydrobromide.

Molecular Properties

Compound Name1,2,3,4-tetrahydrochrysene;2H-1,3-thiazine;hydrobromide
PubChem CID174283685
Molecular FormulaC22H22BrNS
Molecular Weight412.40 g/mol
Exact Mass411.07
IUPAC Name1,2,3,4-tetrahydrochrysene;2H-1,3-thiazine;hydrobromide
SMILESBr.C1=CSCN=C1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C4H5NS.BrH/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-5-4-6-3-1;/h1,3,5,7,9-12H,2,4,6,8H2;1-3H,4H2;1H
InChIKeyJIPYIGUHMYALJG-UHFFFAOYSA-N
XLogP6.72
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.40
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 174652377
methane;1,2,3,4-tetrahydrochrysene
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palladium;1,2,3,4-tetrahydrochrysene
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CID 174884926
CID 174884926
benzene;methane;1,2,3,4-tetrahydrochrysene
CID 174815578
ethene;1,2,3,4-tetrahydrochrysene;thiophene
CID 174759150
piperazine;1,2,3,4-tetrahydrochrysene;hydrobromide
CID 174879452
phenol;1,2,3,4-tetrahydrochrysene
CID 174851188
1,3-benzothiazole;1,2,3,4-tetrahydrochrysene
CID 174462894
benzo[e][2]benzofuran;1,2,3,4-tetrahydrochrysene
CID 174838416
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CID 175241549

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydrochrysene;2H-1,3-thiazine;hydrobromide?
The IUPAC name of 1,2,3,4-tetrahydrochrysene;2H-1,3-thiazine;hydrobromide (CID 174283685) is 1,2,3,4-tetrahydrochrysene;2H-1,3-thiazine;hydrobromide.
What is the SMILES notation for 1,2,3,4-tetrahydrochrysene;2H-1,3-thiazine;hydrobromide?
The canonical SMILES for 1,2,3,4-tetrahydrochrysene;2H-1,3-thiazine;hydrobromide is Br.C1=CSCN=C1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.
What is the InChIKey of 1,2,3,4-tetrahydrochrysene;2H-1,3-thiazine;hydrobromide?
The InChIKey is JIPYIGUHMYALJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C4H5NS.BrH/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-5-4-6-3-1;/h1,3,5,7,9-12H,2,4,6,8H2;1-3H,4H2;1H.
What are the key properties of 1,2,3,4-tetrahydrochrysene;2H-1,3-thiazine;hydrobromide?
1,2,3,4-tetrahydrochrysene;2H-1,3-thiazine;hydrobromide has a molecular weight of 412.40 g/mol, XLogP of 6.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydrochrysene;2H-1,3-thiazine;hydrobromide is sourced from PubChem (CID 174283685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).