3,6-bis(3-cyclopentyl-2-hydroxypropoxy)thioxanthen-9-one

C29H36O5S — CID 145321768

IUPAC3,6-bis(3-cyclopentyl-2-hydroxypropoxy)thioxanthen-9-one
SMILESO=c1c2ccc(OCC(O)CC3CCCC3)cc2sc2cc(OCC(O)CC3CCCC3)ccc12
InChIInChI=1S/C29H36O5S/c30-21(13-19-5-1-2-6-19)17-33-23-9-11-25-27(15-23)35-28-16-24(10-12-26(28)29(25)32)34-18-22(31)14-20-7-3-4-8-20/h9-12,15-16,19-22,30-31H,1-8,13-14,17-18H2
InChIKeyOBCCWTBPEXYIKW-UHFFFAOYSA-N
MW496.67 g/mol
LogP6.05
Rot. Bonds10

About 3,6-bis(3-cyclopentyl-2-hydroxypropoxy)thioxanthen-9-one

3,6-bis(3-cyclopentyl-2-hydroxypropoxy)thioxanthen-9-one (PubChem CID 145321768) has the molecular formula C29H36O5S and a molecular weight of 496.67 g/mol. Its IUPAC name is 3,6-bis(3-cyclopentyl-2-hydroxypropoxy)thioxanthen-9-one.

Molecular Properties

Compound Name3,6-bis(3-cyclopentyl-2-hydroxypropoxy)thioxanthen-9-one
PubChem CID145321768
Molecular FormulaC29H36O5S
Molecular Weight496.67 g/mol
Exact Mass496.23
IUPAC Name3,6-bis(3-cyclopentyl-2-hydroxypropoxy)thioxanthen-9-one
SMILESO=c1c2ccc(OCC(O)CC3CCCC3)cc2sc2cc(OCC(O)CC3CCCC3)ccc12
InChIInChI=1S/C29H36O5S/c30-21(13-19-5-1-2-6-19)17-33-23-9-11-25-27(15-23)35-28-16-24(10-12-26(28)29(25)32)34-18-22(31)14-20-7-3-4-8-20/h9-12,15-16,19-22,30-31H,1-8,13-14,17-18H2
InChIKeyOBCCWTBPEXYIKW-UHFFFAOYSA-N
XLogP6.05
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.67
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(3-cyclopentyl-2-hydroxypropoxy)thioxanthen-9-one?
The IUPAC name of 3,6-bis(3-cyclopentyl-2-hydroxypropoxy)thioxanthen-9-one (CID 145321768) is 3,6-bis(3-cyclopentyl-2-hydroxypropoxy)thioxanthen-9-one.
What is the SMILES notation for 3,6-bis(3-cyclopentyl-2-hydroxypropoxy)thioxanthen-9-one?
The canonical SMILES for 3,6-bis(3-cyclopentyl-2-hydroxypropoxy)thioxanthen-9-one is O=c1c2ccc(OCC(O)CC3CCCC3)cc2sc2cc(OCC(O)CC3CCCC3)ccc12.
What is the InChIKey of 3,6-bis(3-cyclopentyl-2-hydroxypropoxy)thioxanthen-9-one?
The InChIKey is OBCCWTBPEXYIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O5S/c30-21(13-19-5-1-2-6-19)17-33-23-9-11-25-27(15-23)35-28-16-24(10-12-26(28)29(25)32)34-18-22(31)14-20-7-3-4-8-20/h9-12,15-16,19-22,30-31H,1-8,13-14,17-18H2.
What are the key properties of 3,6-bis(3-cyclopentyl-2-hydroxypropoxy)thioxanthen-9-one?
3,6-bis(3-cyclopentyl-2-hydroxypropoxy)thioxanthen-9-one has a molecular weight of 496.67 g/mol, XLogP of 6.05, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(3-cyclopentyl-2-hydroxypropoxy)thioxanthen-9-one is sourced from PubChem (CID 145321768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).