2-butyl-10-chloronaphtho[2,3-b]thioxanthen-14-one

C25H19ClOS — CID 89027957

IUPAC2-butyl-10-chloronaphtho[2,3-b]thioxanthen-14-one
SMILESCCCCc1ccc2sc3cc4cc5ccc(Cl)cc5cc4cc3c(=O)c2c1
InChIInChI=1S/C25H19ClOS/c1-2-3-4-15-5-8-23-21(9-15)25(27)22-13-18-11-17-12-20(26)7-6-16(17)10-19(18)14-24(22)28-23/h5-14H,2-4H2,1H3
InChIKeyYAMSCHDDRSGZOK-UHFFFAOYSA-N
MW402.95 g/mol
LogP7.72
Rot. Bonds3

About 2-butyl-10-chloronaphtho[2,3-b]thioxanthen-14-one

2-butyl-10-chloronaphtho[2,3-b]thioxanthen-14-one (PubChem CID 89027957) has the molecular formula C25H19ClOS and a molecular weight of 402.95 g/mol. Its IUPAC name is 2-butyl-10-chloronaphtho[2,3-b]thioxanthen-14-one.

Molecular Properties

Compound Name2-butyl-10-chloronaphtho[2,3-b]thioxanthen-14-one
PubChem CID89027957
Molecular FormulaC25H19ClOS
Molecular Weight402.95 g/mol
Exact Mass402.08
IUPAC Name2-butyl-10-chloronaphtho[2,3-b]thioxanthen-14-one
SMILESCCCCc1ccc2sc3cc4cc5ccc(Cl)cc5cc4cc3c(=O)c2c1
InChIInChI=1S/C25H19ClOS/c1-2-3-4-15-5-8-23-21(9-15)25(27)22-13-18-11-17-12-20(26)7-6-16(17)10-19(18)14-24(22)28-23/h5-14H,2-4H2,1H3
InChIKeyYAMSCHDDRSGZOK-UHFFFAOYSA-N
XLogP7.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.95
LogP ≤ 57.72
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-butyl-8,11-dichloronaphtho[2,3-b]thioxanthen-14-one
CID 89027951
2,9,10-tributylnaphtho[2,3-b]thioxanthen-14-one
CID 89027833
2,10-dioctylthioxantheno[3,2-b]thioxanthene-8,16-dione
CID 132505787
10-chloronaphtho[2,3-b]thioxanthen-14-one
CID 59502506
2,9,10-trichloronaphtho[2,3-b]thioxanthen-14-one
CID 59502532
2-chloro-8,11-dimethylnaphtho[2,3-b]thioxanthen-14-one
CID 59502516
9,23-dihexyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
CID 90399887
2,8,11-trichloronaphtho[2,3-b]thioxanthen-14-one
CID 59502530
7,19-bis[2-(4-butylphenyl)ethyl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene
CID 168727279
3-butylthioxanthen-9-one
CID 122699511
9,23-dibutyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene
CID 58426688
6-fluoro-17-hexyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 140901518

Frequently Asked Questions

What is the IUPAC name of 2-butyl-10-chloronaphtho[2,3-b]thioxanthen-14-one?
The IUPAC name of 2-butyl-10-chloronaphtho[2,3-b]thioxanthen-14-one (CID 89027957) is 2-butyl-10-chloronaphtho[2,3-b]thioxanthen-14-one.
What is the SMILES notation for 2-butyl-10-chloronaphtho[2,3-b]thioxanthen-14-one?
The canonical SMILES for 2-butyl-10-chloronaphtho[2,3-b]thioxanthen-14-one is CCCCc1ccc2sc3cc4cc5ccc(Cl)cc5cc4cc3c(=O)c2c1.
What is the InChIKey of 2-butyl-10-chloronaphtho[2,3-b]thioxanthen-14-one?
The InChIKey is YAMSCHDDRSGZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClOS/c1-2-3-4-15-5-8-23-21(9-15)25(27)22-13-18-11-17-12-20(26)7-6-16(17)10-19(18)14-24(22)28-23/h5-14H,2-4H2,1H3.
What are the key properties of 2-butyl-10-chloronaphtho[2,3-b]thioxanthen-14-one?
2-butyl-10-chloronaphtho[2,3-b]thioxanthen-14-one has a molecular weight of 402.95 g/mol, XLogP of 7.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-10-chloronaphtho[2,3-b]thioxanthen-14-one is sourced from PubChem (CID 89027957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).