10-tert-butylnaphtho[2,3-b]thioxanthen-14-one

C25H20OS — CID 140554403

IUPAC10-tert-butylnaphtho[2,3-b]thioxanthen-14-one
SMILESCC(C)(C)c1ccc2cc3cc4sc5ccccc5c(=O)c4cc3cc2c1
InChIInChI=1S/C25H20OS/c1-25(2,3)19-9-8-15-10-18-14-23-21(13-17(18)11-16(15)12-19)24(26)20-6-4-5-7-22(20)27-23/h4-14H,1-3H3
InChIKeyXDHKDHNYDSUFAN-UHFFFAOYSA-N
MW368.50 g/mol
LogP7.02
Rot. Bonds

About 10-tert-butylnaphtho[2,3-b]thioxanthen-14-one

10-tert-butylnaphtho[2,3-b]thioxanthen-14-one (PubChem CID 140554403) has the molecular formula C25H20OS and a molecular weight of 368.50 g/mol. Its IUPAC name is 10-tert-butylnaphtho[2,3-b]thioxanthen-14-one.

Molecular Properties

Compound Name10-tert-butylnaphtho[2,3-b]thioxanthen-14-one
PubChem CID140554403
Molecular FormulaC25H20OS
Molecular Weight368.50 g/mol
Exact Mass368.12
IUPAC Name10-tert-butylnaphtho[2,3-b]thioxanthen-14-one
SMILESCC(C)(C)c1ccc2cc3cc4sc5ccccc5c(=O)c4cc3cc2c1
InChIInChI=1S/C25H20OS/c1-25(2,3)19-9-8-15-10-18-14-23-21(13-17(18)11-16(15)12-19)24(26)20-6-4-5-7-22(20)27-23/h4-14H,1-3H3
InChIKeyXDHKDHNYDSUFAN-UHFFFAOYSA-N
XLogP7.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.50
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butylthioxanthen-9-one
CID 15593710
10-chloronaphtho[2,3-b]thioxanthen-14-one
CID 59502506
2,6-ditert-butylanthracene
CID 15740416
2-[6-(3,5-ditert-butylphenyl)anthracen-2-yl]dibenzothiophene
CID 90262322
naphtho[2,3-b]thioxanthene-7,12,14-trione
CID 71049201
3',6'-ditert-butyl-10'-phenylspiro[14-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,9'-acridine]-21-one
CID 164838766
1,1'-biphenyl;thioxanthen-9-one
CID 159774057
2-ethoxythioxanthen-9-one
CID 14150410
2-(3-methoxy-3-methyl-2-oxobutoxy)thioxanthen-9-one
CID 143687369
3-hydroxy-2-(hydroxymethyl)-2-(9-oxothioxanthen-2-yl)propanoic acid
CID 130294797
(9-oxothioxanthen-3-yl) acetate
CID 147267913
9-tert-butylnaphtho[1,2-b][1]benzothiole
CID 161246304

Frequently Asked Questions

What is the IUPAC name of 10-tert-butylnaphtho[2,3-b]thioxanthen-14-one?
The IUPAC name of 10-tert-butylnaphtho[2,3-b]thioxanthen-14-one (CID 140554403) is 10-tert-butylnaphtho[2,3-b]thioxanthen-14-one.
What is the SMILES notation for 10-tert-butylnaphtho[2,3-b]thioxanthen-14-one?
The canonical SMILES for 10-tert-butylnaphtho[2,3-b]thioxanthen-14-one is CC(C)(C)c1ccc2cc3cc4sc5ccccc5c(=O)c4cc3cc2c1.
What is the InChIKey of 10-tert-butylnaphtho[2,3-b]thioxanthen-14-one?
The InChIKey is XDHKDHNYDSUFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20OS/c1-25(2,3)19-9-8-15-10-18-14-23-21(13-17(18)11-16(15)12-19)24(26)20-6-4-5-7-22(20)27-23/h4-14H,1-3H3.
What are the key properties of 10-tert-butylnaphtho[2,3-b]thioxanthen-14-one?
10-tert-butylnaphtho[2,3-b]thioxanthen-14-one has a molecular weight of 368.50 g/mol, XLogP of 7.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-tert-butylnaphtho[2,3-b]thioxanthen-14-one is sourced from PubChem (CID 140554403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).