bis(1-chloro-4-ethylthioxanthen-9-one);2,4-diethylthioxanthen-9-one;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one;4-propan-2-ylthioxanthen-9-one;thioxanthen-9-one

C106H84Cl2O7S7 — CID 157400262

IUPACbis(1-chloro-4-ethylthioxanthen-9-one);2,4-diethylthioxanthen-9-one;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one;4-propan-2-ylthioxanthen-9-one;thioxanthen-9-one
SMILESCC(C)c1ccc2sc3ccccc3c(=O)c2c1.CC(C)c1cccc2c(=O)c3ccccc3sc12.CCc1cc(CC)c2sc3ccccc3c(=O)c2c1.CCc1ccc(Cl)c2c(=O)c3ccccc3sc12.CCc1ccc(Cl)c2c(=O)c3ccccc3sc12.Cc1ccc2sc3ccccc3c(=O)c2c1.O=c1c2ccccc2sc2ccccc12
InChIInChI=1S/C17H16OS.2C16H14OS.2C15H11ClOS.C14H10OS.C13H8OS/c1-3-11-9-12(4-2)17-14(10-11)16(18)13-7-5-6-8-15(13)19-17;1-10(2)11-7-5-8-13-15(17)12-6-3-4-9-14(12)18-16(11)13;1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15;2*1-2-9-7-8-11(16)13-14(17)10-5-3-4-6-12(10)18-15(9)13;1-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13;14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h5-10H,3-4H2,1-2H3;2*3-10H,1-2H3;2*3-8H,2H2,1H3;2-8H,1H3;1-8H
InChIKeyBNBLTGZRDYWIRC-UHFFFAOYSA-N
MW1765.21 g/mol
LogP30.01
Rot. Bonds6

About bis(1-chloro-4-ethylthioxanthen-9-one);2,4-diethylthioxanthen-9-one;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one;4-propan-2-ylthioxanthen-9-one;thioxanthen-9-one

bis(1-chloro-4-ethylthioxanthen-9-one);2,4-diethylthioxanthen-9-one;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one;4-propan-2-ylthioxanthen-9-one;thioxanthen-9-one (PubChem CID 157400262) has the molecular formula C106H84Cl2O7S7 and a molecular weight of 1765.21 g/mol. Its IUPAC name is bis(1-chloro-4-ethylthioxanthen-9-one);2,4-diethylthioxanthen-9-one;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one;4-propan-2-ylthioxanthen-9-one;thioxanthen-9-one.

Molecular Properties

Compound Namebis(1-chloro-4-ethylthioxanthen-9-one);2,4-diethylthioxanthen-9-one;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one;4-propan-2-ylthioxanthen-9-one;thioxanthen-9-one
PubChem CID157400262
Molecular FormulaC106H84Cl2O7S7
Molecular Weight1765.21 g/mol
Exact Mass1762.36
IUPAC Namebis(1-chloro-4-ethylthioxanthen-9-one);2,4-diethylthioxanthen-9-one;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one;4-propan-2-ylthioxanthen-9-one;thioxanthen-9-one
SMILESCC(C)c1ccc2sc3ccccc3c(=O)c2c1.CC(C)c1cccc2c(=O)c3ccccc3sc12.CCc1cc(CC)c2sc3ccccc3c(=O)c2c1.CCc1ccc(Cl)c2c(=O)c3ccccc3sc12.CCc1ccc(Cl)c2c(=O)c3ccccc3sc12.Cc1ccc2sc3ccccc3c(=O)c2c1.O=c1c2ccccc2sc2ccccc12
InChIInChI=1S/C17H16OS.2C16H14OS.2C15H11ClOS.C14H10OS.C13H8OS/c1-3-11-9-12(4-2)17-14(10-11)16(18)13-7-5-6-8-15(13)19-17;1-10(2)11-7-5-8-13-15(17)12-6-3-4-9-14(12)18-16(11)13;1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15;2*1-2-9-7-8-11(16)13-14(17)10-5-3-4-6-12(10)18-15(9)13;1-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13;14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h5-10H,3-4H2,1-2H3;2*3-10H,1-2H3;2*3-8H,2H2,1H3;2-8H,1H3;1-8H
InChIKeyBNBLTGZRDYWIRC-UHFFFAOYSA-N
XLogP30.01
TPSA119.49 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001765.21
LogP ≤ 530.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze bis(1-chloro-4-ethylthioxanthen-9-one);2,4-diethylthioxanthen-9-one;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one;4-propan-2-ylthioxanthen-9-one;thioxanthen-9-one with MolForge

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Related Compounds

1,2-diethylthioxanthen-9-one;3,6-dimethoxythioxanthen-9-one;2-methoxythioxanthen-9-one;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one;4-propan-2-ylthioxanthen-9-one;thioxanthen-9-one
CID 157179284
1-chloro-4-methoxythioxanthen-9-one;9,10-dibutoxyanthracene;9,10-diethoxyanthracene;9,10-dimethoxyanthracene;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one
CID 160903082
anthracene;2,4-diethylthioxanthen-9-one
CID 174943312
cerium;2-propan-2-ylthioxanthen-9-one
CID 174919316
2,5-diethylthioxanthen-9-one
CID 18539503
2-chloro-4-ethylthioxanthen-9-one
CID 71344920
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CID 157074872
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CID 70872237
diphenylmethanone;2-propan-2-ylthioxanthen-9-one
CID 158949201
propanal;1-propan-2-ylthioxanthen-9-one
CID 87995354
4-(dichloromethyl)thioxanthen-9-one
CID 68549229
2,4-bis(1-bromoethyl)thioxanthen-9-one
CID 118103146

Frequently Asked Questions

What is the IUPAC name of bis(1-chloro-4-ethylthioxanthen-9-one);2,4-diethylthioxanthen-9-one;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one;4-propan-2-ylthioxanthen-9-one;thioxanthen-9-one?
The IUPAC name of bis(1-chloro-4-ethylthioxanthen-9-one);2,4-diethylthioxanthen-9-one;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one;4-propan-2-ylthioxanthen-9-one;thioxanthen-9-one (CID 157400262) is bis(1-chloro-4-ethylthioxanthen-9-one);2,4-diethylthioxanthen-9-one;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one;4-propan-2-ylthioxanthen-9-one;thioxanthen-9-one.
What is the SMILES notation for bis(1-chloro-4-ethylthioxanthen-9-one);2,4-diethylthioxanthen-9-one;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one;4-propan-2-ylthioxanthen-9-one;thioxanthen-9-one?
The canonical SMILES for bis(1-chloro-4-ethylthioxanthen-9-one);2,4-diethylthioxanthen-9-one;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one;4-propan-2-ylthioxanthen-9-one;thioxanthen-9-one is CC(C)c1ccc2sc3ccccc3c(=O)c2c1.CC(C)c1cccc2c(=O)c3ccccc3sc12.CCc1cc(CC)c2sc3ccccc3c(=O)c2c1.CCc1ccc(Cl)c2c(=O)c3ccccc3sc12.CCc1ccc(Cl)c2c(=O)c3ccccc3sc12.Cc1ccc2sc3ccccc3c(=O)c2c1.O=c1c2ccccc2sc2ccccc12.
What is the InChIKey of bis(1-chloro-4-ethylthioxanthen-9-one);2,4-diethylthioxanthen-9-one;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one;4-propan-2-ylthioxanthen-9-one;thioxanthen-9-one?
The InChIKey is BNBLTGZRDYWIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16OS.2C16H14OS.2C15H11ClOS.C14H10OS.C13H8OS/c1-3-11-9-12(4-2)17-14(10-11)16(18)13-7-5-6-8-15(13)19-17;1-10(2)11-7-5-8-13-15(17)12-6-3-4-9-14(12)18-16(11)13;1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15;2*1-2-9-7-8-11(16)13-14(17)10-5-3-4-6-12(10)18-15(9)13;1-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13;14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h5-10H,3-4H2,1-2H3;2*3-10H,1-2H3;2*3-8H,2H2,1H3;2-8H,1H3;1-8H.
What are the key properties of bis(1-chloro-4-ethylthioxanthen-9-one);2,4-diethylthioxanthen-9-one;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one;4-propan-2-ylthioxanthen-9-one;thioxanthen-9-one?
bis(1-chloro-4-ethylthioxanthen-9-one);2,4-diethylthioxanthen-9-one;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one;4-propan-2-ylthioxanthen-9-one;thioxanthen-9-one has a molecular weight of 1765.21 g/mol, XLogP of 30.01, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-chloro-4-ethylthioxanthen-9-one);2,4-diethylthioxanthen-9-one;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one;4-propan-2-ylthioxanthen-9-one;thioxanthen-9-one is sourced from PubChem (CID 157400262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).