1,6-dibromothioxanthen-9-one;prop-1-ene

C16H12Br2OS — CID 145444721

IUPAC1,6-dibromothioxanthen-9-one;prop-1-ene
SMILESC=CC.O=c1c2ccc(Br)cc2sc2cccc(Br)c12
InChIInChI=1S/C13H6Br2OS.C3H6/c14-7-4-5-8-11(6-7)17-10-3-1-2-9(15)12(10)13(8)16;1-3-2/h1-6H;3H,1H2,2H3
InChIKeyVNRZOMHFAXDBHB-UHFFFAOYSA-N
MW412.15 g/mol
LogP6.13
Rot. Bonds

About 1,6-dibromothioxanthen-9-one;prop-1-ene

1,6-dibromothioxanthen-9-one;prop-1-ene (PubChem CID 145444721) has the molecular formula C16H12Br2OS and a molecular weight of 412.15 g/mol. Its IUPAC name is 1,6-dibromothioxanthen-9-one;prop-1-ene.

Molecular Properties

Compound Name1,6-dibromothioxanthen-9-one;prop-1-ene
PubChem CID145444721
Molecular FormulaC16H12Br2OS
Molecular Weight412.15 g/mol
Exact Mass409.90
IUPAC Name1,6-dibromothioxanthen-9-one;prop-1-ene
SMILESC=CC.O=c1c2ccc(Br)cc2sc2cccc(Br)c12
InChIInChI=1S/C13H6Br2OS.C3H6/c14-7-4-5-8-11(6-7)17-10-3-1-2-9(15)12(10)13(8)16;1-3-2/h1-6H;3H,1H2,2H3
InChIKeyVNRZOMHFAXDBHB-UHFFFAOYSA-N
XLogP6.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.15
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

benzylbenzene;1,6-bis(N-phenylanilino)thioxanthen-9-one;1,6-dibromothioxanthen-9-one
CID 161294445
1,2-dibromothioxanthen-9-one
CID 154349910
1,3-dibromo-9-methyldibenzothiophene
CID 145318369
6-bromo-3-methyl-1-benzothiophene-2-carbaldehyde
CID 58918001
8-bromo-1-dibenzothiophen-3-yldibenzothiophene
CID 170180168
5,18-dibromo-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
CID 58004069
3,4-dibromo-2-methyl-1-benzothiophene
CID 131074757
11-bromo-2-methylnaphtho[2,3-b]thioxanthen-14-one
CID 59502538
6-bromo-3-phenyl-1-benzothiophene-2-carbonyl chloride
CID 89380803
8-bromo-[1]benzothiolo[3,2-b]chromen-11-one
CID 153449992
3-bromo-6-methoxydibenzothiophene
CID 166155743
1-bromonaphtho[2,1-b][1]benzothiole
CID 142294349

Frequently Asked Questions

What is the IUPAC name of 1,6-dibromothioxanthen-9-one;prop-1-ene?
The IUPAC name of 1,6-dibromothioxanthen-9-one;prop-1-ene (CID 145444721) is 1,6-dibromothioxanthen-9-one;prop-1-ene.
What is the SMILES notation for 1,6-dibromothioxanthen-9-one;prop-1-ene?
The canonical SMILES for 1,6-dibromothioxanthen-9-one;prop-1-ene is C=CC.O=c1c2ccc(Br)cc2sc2cccc(Br)c12.
What is the InChIKey of 1,6-dibromothioxanthen-9-one;prop-1-ene?
The InChIKey is VNRZOMHFAXDBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Br2OS.C3H6/c14-7-4-5-8-11(6-7)17-10-3-1-2-9(15)12(10)13(8)16;1-3-2/h1-6H;3H,1H2,2H3.
What are the key properties of 1,6-dibromothioxanthen-9-one;prop-1-ene?
1,6-dibromothioxanthen-9-one;prop-1-ene has a molecular weight of 412.15 g/mol, XLogP of 6.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dibromothioxanthen-9-one;prop-1-ene is sourced from PubChem (CID 145444721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).