2,7-dibutyl-9-ethyl-9H-thioxanthene

C23H30S — CID 126711043

IUPAC2,7-dibutyl-9-ethyl-9H-thioxanthene
SMILESCCCCc1ccc2c(c1)C(CC)c1cc(CCCC)ccc1S2
InChIInChI=1S/C23H30S/c1-4-7-9-17-11-13-22-20(15-17)19(6-3)21-16-18(10-8-5-2)12-14-23(21)24-22/h11-16,19H,4-10H2,1-3H3
InChIKeyQGVATXYVCCQHAS-UHFFFAOYSA-N
MW338.56 g/mol
LogP7.38
Rot. Bonds7

About 2,7-dibutyl-9-ethyl-9H-thioxanthene

2,7-dibutyl-9-ethyl-9H-thioxanthene (PubChem CID 126711043) has the molecular formula C23H30S and a molecular weight of 338.56 g/mol. Its IUPAC name is 2,7-dibutyl-9-ethyl-9H-thioxanthene.

Molecular Properties

Compound Name2,7-dibutyl-9-ethyl-9H-thioxanthene
PubChem CID126711043
Molecular FormulaC23H30S
Molecular Weight338.56 g/mol
Exact Mass338.21
IUPAC Name2,7-dibutyl-9-ethyl-9H-thioxanthene
SMILESCCCCc1ccc2c(c1)C(CC)c1cc(CCCC)ccc1S2
InChIInChI=1S/C23H30S/c1-4-7-9-17-11-13-22-20(15-17)19(6-3)21-16-18(10-8-5-2)12-14-23(21)24-22/h11-16,19H,4-10H2,1-3H3
InChIKeyQGVATXYVCCQHAS-UHFFFAOYSA-N
XLogP7.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.56
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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2-propyl-9H-thioxanthene-9-carbaldehyde
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2-butyl-6-propylnaphthalene
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8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,6(11),7,9,14,19(24),20,22-nonaene
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2-butyl-6-propylnaphthalene;propane
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Frequently Asked Questions

What is the IUPAC name of 2,7-dibutyl-9-ethyl-9H-thioxanthene?
The IUPAC name of 2,7-dibutyl-9-ethyl-9H-thioxanthene (CID 126711043) is 2,7-dibutyl-9-ethyl-9H-thioxanthene.
What is the SMILES notation for 2,7-dibutyl-9-ethyl-9H-thioxanthene?
The canonical SMILES for 2,7-dibutyl-9-ethyl-9H-thioxanthene is CCCCc1ccc2c(c1)C(CC)c1cc(CCCC)ccc1S2.
What is the InChIKey of 2,7-dibutyl-9-ethyl-9H-thioxanthene?
The InChIKey is QGVATXYVCCQHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30S/c1-4-7-9-17-11-13-22-20(15-17)19(6-3)21-16-18(10-8-5-2)12-14-23(21)24-22/h11-16,19H,4-10H2,1-3H3.
What are the key properties of 2,7-dibutyl-9-ethyl-9H-thioxanthene?
2,7-dibutyl-9-ethyl-9H-thioxanthene has a molecular weight of 338.56 g/mol, XLogP of 7.38, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibutyl-9-ethyl-9H-thioxanthene is sourced from PubChem (CID 126711043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).