bis(2,4-diethyl-9H-thioxanthen-1-yl)methanone

C35H34OS2 — CID 174555827

IUPACbis(2,4-diethyl-9H-thioxanthen-1-yl)methanone
SMILESCCc1cc(CC)c(C(=O)c2c(CC)cc(CC)c3c2Cc2ccccc2S3)c2c1Sc1ccccc1C2
InChIInChI=1S/C35H34OS2/c1-5-21-17-23(7-3)34-27(19-25-13-9-11-15-29(25)37-34)31(21)33(36)32-22(6-2)18-24(8-4)35-28(32)20-26-14-10-12-16-30(26)38-35/h9-18H,5-8,19-20H2,1-4H3
InChIKeyHVBYMORZNFVASY-UHFFFAOYSA-N
MW534.79 g/mol
LogP9.28
Rot. Bonds6

About bis(2,4-diethyl-9H-thioxanthen-1-yl)methanone

bis(2,4-diethyl-9H-thioxanthen-1-yl)methanone (PubChem CID 174555827) has the molecular formula C35H34OS2 and a molecular weight of 534.79 g/mol. Its IUPAC name is bis(2,4-diethyl-9H-thioxanthen-1-yl)methanone.

Molecular Properties

Compound Namebis(2,4-diethyl-9H-thioxanthen-1-yl)methanone
PubChem CID174555827
Molecular FormulaC35H34OS2
Molecular Weight534.79 g/mol
Exact Mass534.21
IUPAC Namebis(2,4-diethyl-9H-thioxanthen-1-yl)methanone
SMILESCCc1cc(CC)c(C(=O)c2c(CC)cc(CC)c3c2Cc2ccccc2S3)c2c1Sc1ccccc1C2
InChIInChI=1S/C35H34OS2/c1-5-21-17-23(7-3)34-27(19-25-13-9-11-15-29(25)37-34)31(21)33(36)32-22(6-2)18-24(8-4)35-28(32)20-26-14-10-12-16-30(26)38-35/h9-18H,5-8,19-20H2,1-4H3
InChIKeyHVBYMORZNFVASY-UHFFFAOYSA-N
XLogP9.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.79
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bis(2,4-diethyl-9H-thioxanthen-1-yl)methanone?
The IUPAC name of bis(2,4-diethyl-9H-thioxanthen-1-yl)methanone (CID 174555827) is bis(2,4-diethyl-9H-thioxanthen-1-yl)methanone.
What is the SMILES notation for bis(2,4-diethyl-9H-thioxanthen-1-yl)methanone?
The canonical SMILES for bis(2,4-diethyl-9H-thioxanthen-1-yl)methanone is CCc1cc(CC)c(C(=O)c2c(CC)cc(CC)c3c2Cc2ccccc2S3)c2c1Sc1ccccc1C2.
What is the InChIKey of bis(2,4-diethyl-9H-thioxanthen-1-yl)methanone?
The InChIKey is HVBYMORZNFVASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34OS2/c1-5-21-17-23(7-3)34-27(19-25-13-9-11-15-29(25)37-34)31(21)33(36)32-22(6-2)18-24(8-4)35-28(32)20-26-14-10-12-16-30(26)38-35/h9-18H,5-8,19-20H2,1-4H3.
What are the key properties of bis(2,4-diethyl-9H-thioxanthen-1-yl)methanone?
bis(2,4-diethyl-9H-thioxanthen-1-yl)methanone has a molecular weight of 534.79 g/mol, XLogP of 9.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-diethyl-9H-thioxanthen-1-yl)methanone is sourced from PubChem (CID 174555827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).