3,3-dimethyl-1-(9H-thioxanthen-9-yl)butan-2-ol

C19H22OS — CID 162400463

IUPAC3,3-dimethyl-1-(9H-thioxanthen-9-yl)butan-2-ol
SMILESCC(C)(C)C(O)CC1c2ccccc2Sc2ccccc21
InChIInChI=1S/C19H22OS/c1-19(2,3)18(20)12-15-13-8-4-6-10-16(13)21-17-11-7-5-9-14(15)17/h4-11,15,18,20H,12H2,1-3H3
InChIKeyRGASSNMRWCIZGF-UHFFFAOYSA-N
MW298.45 g/mol
LogP5.08
Rot. Bonds2

About 3,3-dimethyl-1-(9H-thioxanthen-9-yl)butan-2-ol

3,3-dimethyl-1-(9H-thioxanthen-9-yl)butan-2-ol (PubChem CID 162400463) has the molecular formula C19H22OS and a molecular weight of 298.45 g/mol. Its IUPAC name is 3,3-dimethyl-1-(9H-thioxanthen-9-yl)butan-2-ol.

Molecular Properties

Compound Name3,3-dimethyl-1-(9H-thioxanthen-9-yl)butan-2-ol
PubChem CID162400463
Molecular FormulaC19H22OS
Molecular Weight298.45 g/mol
Exact Mass298.14
IUPAC Name3,3-dimethyl-1-(9H-thioxanthen-9-yl)butan-2-ol
SMILESCC(C)(C)C(O)CC1c2ccccc2Sc2ccccc21
InChIInChI=1S/C19H22OS/c1-19(2,3)18(20)12-15-13-8-4-6-10-16(13)21-17-11-7-5-9-14(15)17/h4-11,15,18,20H,12H2,1-3H3
InChIKeyRGASSNMRWCIZGF-UHFFFAOYSA-N
XLogP5.08
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.45
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,3-dimethyl-1-(9H-thioxanthen-9-yl)butan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(9H-thioxanthen-9-yl)butan-2-ol?
The IUPAC name of 3,3-dimethyl-1-(9H-thioxanthen-9-yl)butan-2-ol (CID 162400463) is 3,3-dimethyl-1-(9H-thioxanthen-9-yl)butan-2-ol.
What is the SMILES notation for 3,3-dimethyl-1-(9H-thioxanthen-9-yl)butan-2-ol?
The canonical SMILES for 3,3-dimethyl-1-(9H-thioxanthen-9-yl)butan-2-ol is CC(C)(C)C(O)CC1c2ccccc2Sc2ccccc21.
What is the InChIKey of 3,3-dimethyl-1-(9H-thioxanthen-9-yl)butan-2-ol?
The InChIKey is RGASSNMRWCIZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22OS/c1-19(2,3)18(20)12-15-13-8-4-6-10-16(13)21-17-11-7-5-9-14(15)17/h4-11,15,18,20H,12H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-(9H-thioxanthen-9-yl)butan-2-ol?
3,3-dimethyl-1-(9H-thioxanthen-9-yl)butan-2-ol has a molecular weight of 298.45 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(9H-thioxanthen-9-yl)butan-2-ol is sourced from PubChem (CID 162400463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).