(2,7-ditert-butyl-9H-thioxanthen-9-yl)methanol

C22H28OS — CID 13345181

IUPAC(2,7-ditert-butyl-9H-thioxanthen-9-yl)methanol
SMILESCC(C)(C)c1ccc2c(c1)C(CO)c1cc(C(C)(C)C)ccc1S2
InChIInChI=1S/C22H28OS/c1-21(2,3)14-7-9-19-16(11-14)18(13-23)17-12-15(22(4,5)6)8-10-20(17)24-19/h7-12,18,23H,13H2,1-6H3
InChIKeyZLCMSLQCCPIFFA-UHFFFAOYSA-N
MW340.53 g/mol
LogP5.87
Rot. Bonds1

About (2,7-ditert-butyl-9H-thioxanthen-9-yl)methanol

(2,7-ditert-butyl-9H-thioxanthen-9-yl)methanol (PubChem CID 13345181) has the molecular formula C22H28OS and a molecular weight of 340.53 g/mol. Its IUPAC name is (2,7-ditert-butyl-9H-thioxanthen-9-yl)methanol.

Molecular Properties

Compound Name(2,7-ditert-butyl-9H-thioxanthen-9-yl)methanol
PubChem CID13345181
Molecular FormulaC22H28OS
Molecular Weight340.53 g/mol
Exact Mass340.19
IUPAC Name(2,7-ditert-butyl-9H-thioxanthen-9-yl)methanol
SMILESCC(C)(C)c1ccc2c(c1)C(CO)c1cc(C(C)(C)C)ccc1S2
InChIInChI=1S/C22H28OS/c1-21(2,3)14-7-9-19-16(11-14)18(13-23)17-12-15(22(4,5)6)8-10-20(17)24-19/h7-12,18,23H,13H2,1-6H3
InChIKeyZLCMSLQCCPIFFA-UHFFFAOYSA-N
XLogP5.87
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.53
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2,7-ditert-butyl-9H-thioxanthen-9-yl)methanol?
The IUPAC name of (2,7-ditert-butyl-9H-thioxanthen-9-yl)methanol (CID 13345181) is (2,7-ditert-butyl-9H-thioxanthen-9-yl)methanol.
What is the SMILES notation for (2,7-ditert-butyl-9H-thioxanthen-9-yl)methanol?
The canonical SMILES for (2,7-ditert-butyl-9H-thioxanthen-9-yl)methanol is CC(C)(C)c1ccc2c(c1)C(CO)c1cc(C(C)(C)C)ccc1S2.
What is the InChIKey of (2,7-ditert-butyl-9H-thioxanthen-9-yl)methanol?
The InChIKey is ZLCMSLQCCPIFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28OS/c1-21(2,3)14-7-9-19-16(11-14)18(13-23)17-12-15(22(4,5)6)8-10-20(17)24-19/h7-12,18,23H,13H2,1-6H3.
What are the key properties of (2,7-ditert-butyl-9H-thioxanthen-9-yl)methanol?
(2,7-ditert-butyl-9H-thioxanthen-9-yl)methanol has a molecular weight of 340.53 g/mol, XLogP of 5.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,7-ditert-butyl-9H-thioxanthen-9-yl)methanol is sourced from PubChem (CID 13345181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).