ethane;methyl 10-oxo-9H-thioxanthene-4-carboxylate;methyl 9H-thioxanthene-4-carboxylate

C38H48O5S2 — CID 163908200

IUPACethane;methyl 10-oxo-9H-thioxanthene-4-carboxylate;methyl 9H-thioxanthene-4-carboxylate
SMILESCC.CC.CC.CC.COC(=O)c1cccc2c1S(=O)c1ccccc1C2.COC(=O)c1cccc2c1Sc1ccccc1C2
InChIInChI=1S/C15H12O3S.C15H12O2S.4C2H6/c1-18-15(16)12-7-4-6-11-9-10-5-2-3-8-13(10)19(17)14(11)12;1-17-15(16)12-7-4-6-11-9-10-5-2-3-8-13(10)18-14(11)12;4*1-2/h2-8H,9H2,1H3;2-8H,9H2,1H3;4*1-2H3
InChIKeyQPUNLZARRUUVIM-UHFFFAOYSA-N
MW648.93 g/mol
LogP10.18
Rot. Bonds2

About ethane;methyl 10-oxo-9H-thioxanthene-4-carboxylate;methyl 9H-thioxanthene-4-carboxylate

ethane;methyl 10-oxo-9H-thioxanthene-4-carboxylate;methyl 9H-thioxanthene-4-carboxylate (PubChem CID 163908200) has the molecular formula C38H48O5S2 and a molecular weight of 648.93 g/mol. Its IUPAC name is ethane;methyl 10-oxo-9H-thioxanthene-4-carboxylate;methyl 9H-thioxanthene-4-carboxylate.

Molecular Properties

Compound Nameethane;methyl 10-oxo-9H-thioxanthene-4-carboxylate;methyl 9H-thioxanthene-4-carboxylate
PubChem CID163908200
Molecular FormulaC38H48O5S2
Molecular Weight648.93 g/mol
Exact Mass648.29
IUPAC Nameethane;methyl 10-oxo-9H-thioxanthene-4-carboxylate;methyl 9H-thioxanthene-4-carboxylate
SMILESCC.CC.CC.CC.COC(=O)c1cccc2c1S(=O)c1ccccc1C2.COC(=O)c1cccc2c1Sc1ccccc1C2
InChIInChI=1S/C15H12O3S.C15H12O2S.4C2H6/c1-18-15(16)12-7-4-6-11-9-10-5-2-3-8-13(10)19(17)14(11)12;1-17-15(16)12-7-4-6-11-9-10-5-2-3-8-13(10)18-14(11)12;4*1-2/h2-8H,9H2,1H3;2-8H,9H2,1H3;4*1-2H3
InChIKeyQPUNLZARRUUVIM-UHFFFAOYSA-N
XLogP10.18
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.93
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

sulfamide;9H-thioxanthene
CID 174799944
dimethyl 9,10-dihydroanthracene-1,2-dicarboxylate
CID 102522835
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
bis(9H-thioxanthen-1-yl)methanone
CID 67045780
lithium;hydride;methyl 2-hydroxybenzoate
CID 173284844
methyl 9H-xanthene-1-carboxylate
CID 66809757
2-amino-3-methoxycarbonylbenzoic acid
CID 2794812
methyl 8-methyl-20-thia-8-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14,16,18-decaene-3-carboxylate
CID 123842974
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 1,4,2-benzodithiazine-8-carboxylate
CID 10489389
dimethyl 2-phenothiazin-10-ylbenzene-1,3-dicarboxylate
CID 169083583
methyl 2-hydroxybenzoate;urea
CID 174888687

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 10-oxo-9H-thioxanthene-4-carboxylate;methyl 9H-thioxanthene-4-carboxylate?
The IUPAC name of ethane;methyl 10-oxo-9H-thioxanthene-4-carboxylate;methyl 9H-thioxanthene-4-carboxylate (CID 163908200) is ethane;methyl 10-oxo-9H-thioxanthene-4-carboxylate;methyl 9H-thioxanthene-4-carboxylate.
What is the SMILES notation for ethane;methyl 10-oxo-9H-thioxanthene-4-carboxylate;methyl 9H-thioxanthene-4-carboxylate?
The canonical SMILES for ethane;methyl 10-oxo-9H-thioxanthene-4-carboxylate;methyl 9H-thioxanthene-4-carboxylate is CC.CC.CC.CC.COC(=O)c1cccc2c1S(=O)c1ccccc1C2.COC(=O)c1cccc2c1Sc1ccccc1C2.
What is the InChIKey of ethane;methyl 10-oxo-9H-thioxanthene-4-carboxylate;methyl 9H-thioxanthene-4-carboxylate?
The InChIKey is QPUNLZARRUUVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O3S.C15H12O2S.4C2H6/c1-18-15(16)12-7-4-6-11-9-10-5-2-3-8-13(10)19(17)14(11)12;1-17-15(16)12-7-4-6-11-9-10-5-2-3-8-13(10)18-14(11)12;4*1-2/h2-8H,9H2,1H3;2-8H,9H2,1H3;4*1-2H3.
What are the key properties of ethane;methyl 10-oxo-9H-thioxanthene-4-carboxylate;methyl 9H-thioxanthene-4-carboxylate?
ethane;methyl 10-oxo-9H-thioxanthene-4-carboxylate;methyl 9H-thioxanthene-4-carboxylate has a molecular weight of 648.93 g/mol, XLogP of 10.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 10-oxo-9H-thioxanthene-4-carboxylate;methyl 9H-thioxanthene-4-carboxylate is sourced from PubChem (CID 163908200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).