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

C100H91ClO10S3 — CID 160903082

IUPAC1-chloro-4-methoxythioxanthen-9-one;9,10-dibutoxyanthracene;9,10-diethoxyanthracene;9,10-dimethoxyanthracene;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one
SMILESCC(C)c1ccc2sc3ccccc3c(=O)c2c1.CCCCOc1c2ccccc2c(OCCCC)c2ccccc12.CCOc1c2ccccc2c(OCC)c2ccccc12.COc1c2ccccc2c(OC)c2ccccc12.COc1ccc(Cl)c2c(=O)c3ccccc3sc12.Cc1ccc2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C22H26O2.C18H18O2.C16H14O2.C16H14OS.C14H9ClO2S.C14H10OS/c1-3-5-15-23-21-17-11-7-9-13-19(17)22(24-16-6-4-2)20-14-10-8-12-18(20)21;1-3-19-17-13-9-5-7-11-15(13)18(20-4-2)16-12-8-6-10-14(16)17;1-17-15-11-7-3-5-9-13(11)16(18-2)14-10-6-4-8-12(14)15;1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15;1-17-10-7-6-9(15)12-13(16)8-4-2-3-5-11(8)18-14(10)12;1-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13/h7-14H,3-6,15-16H2,1-2H3;5-12H,3-4H2,1-2H3;2*3-10H,1-2H3;2-7H,1H3;2-8H,1H3
InChIKeySPTRVTPGOSCZBS-UHFFFAOYSA-N
MW1584.47 g/mol
LogP27.49
Rot. Bonds16

About 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

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 (PubChem CID 160903082) has the molecular formula C100H91ClO10S3 and a molecular weight of 1584.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-chloro-4-methoxythioxanthen-9-one;9,10-dibutoxyanthracene;9,10-diethoxyanthracene;9,10-dimethoxyanthracene;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one
PubChem CID160903082
Molecular FormulaC100H91ClO10S3
Molecular Weight1584.47 g/mol
Exact Mass1582.55
IUPAC Name1-chloro-4-methoxythioxanthen-9-one;9,10-dibutoxyanthracene;9,10-diethoxyanthracene;9,10-dimethoxyanthracene;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one
SMILESCC(C)c1ccc2sc3ccccc3c(=O)c2c1.CCCCOc1c2ccccc2c(OCCCC)c2ccccc12.CCOc1c2ccccc2c(OCC)c2ccccc12.COc1c2ccccc2c(OC)c2ccccc12.COc1ccc(Cl)c2c(=O)c3ccccc3sc12.Cc1ccc2sc3ccccc3c(=O)c2c1
InChIInChI=1S/C22H26O2.C18H18O2.C16H14O2.C16H14OS.C14H9ClO2S.C14H10OS/c1-3-5-15-23-21-17-11-7-9-13-19(17)22(24-16-6-4-2)20-14-10-8-12-18(20)21;1-3-19-17-13-9-5-7-11-15(13)18(20-4-2)16-12-8-6-10-14(16)17;1-17-15-11-7-3-5-9-13(11)16(18-2)14-10-6-4-8-12(14)15;1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15;1-17-10-7-6-9(15)12-13(16)8-4-2-3-5-11(8)18-14(10)12;1-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13/h7-14H,3-6,15-16H2,1-2H3;5-12H,3-4H2,1-2H3;2*3-10H,1-2H3;2-7H,1H3;2-8H,1H3
InChIKeySPTRVTPGOSCZBS-UHFFFAOYSA-N
XLogP27.49
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001584.47
LogP ≤ 527.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
cerium;2-propan-2-ylthioxanthen-9-one
CID 174919316
4-butoxy-1-fluorothioxanthen-9-one;ethane
CID 144535192
1-chloro-4-propoxysulfanylthioxanthen-9-one
CID 141202324
3-(1-chloro-9-oxothioxanthen-4-yl)oxypropyl-bis(2-hydroxyethyl)-methylazanium bromide
CID 71272118
2-ethoxythioxanthen-9-one
CID 14150410
2-(1-chloro-9-oxothioxanthen-4-yl)oxy-N,N-bis(2-hydroxyethyl)acetamide
CID 69083132
1-chloro-4-propoxythioxanthen-9-one;formyl 2-methylbenzoate
CID 174796208
4-[4-amino-6-hydroxy-4-(2-hydroxyethyl)hexoxy]-1-chlorothioxanthen-9-one
CID 71272124
1-chloro-7-methoxy-4-methylthioxanthen-9-one
CID 125463535
diphenylmethanone;2-propan-2-ylthioxanthen-9-one
CID 158949201

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1ccc2sc3ccccc3c(=O)c2c1.CCCCOc1c2ccccc2c(OCCCC)c2ccccc12.CCOc1c2ccccc2c(OCC)c2ccccc12.COc1c2ccccc2c(OC)c2ccccc12.COc1ccc(Cl)c2c(=O)c3ccccc3sc12.Cc1ccc2sc3ccccc3c(=O)c2c1.
What is the InChIKey of 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?
The InChIKey is SPTRVTPGOSCZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O2.C18H18O2.C16H14O2.C16H14OS.C14H9ClO2S.C14H10OS/c1-3-5-15-23-21-17-11-7-9-13-19(17)22(24-16-6-4-2)20-14-10-8-12-18(20)21;1-3-19-17-13-9-5-7-11-15(13)18(20-4-2)16-12-8-6-10-14(16)17;1-17-15-11-7-3-5-9-13(11)16(18-2)14-10-6-4-8-12(14)15;1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15;1-17-10-7-6-9(15)12-13(16)8-4-2-3-5-11(8)18-14(10)12;1-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13/h7-14H,3-6,15-16H2,1-2H3;5-12H,3-4H2,1-2H3;2*3-10H,1-2H3;2-7H,1H3;2-8H,1H3.
What are the key properties of 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?
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 has a molecular weight of 1584.47 g/mol, XLogP of 27.49, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160903082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).