potassium 2-octyl-9H-thioxanthene-1-carboxylate

C22H25KO2S — CID 67928450

IUPACpotassium 2-octyl-9H-thioxanthene-1-carboxylate
SMILESCCCCCCCCc1ccc2c(c1C(=O)[O-])Cc1ccccc1S2.[K+]
InChIInChI=1S/C22H26O2S.K/c1-2-3-4-5-6-7-10-16-13-14-20-18(21(16)22(23)24)15-17-11-8-9-12-19(17)25-20;/h8-9,11-14H,2-7,10,15H2,1H3,(H,23,24);/q;+1/p-1
InChIKeyZMDWWPNDUOCPGN-UHFFFAOYSA-M
MW392.61 g/mol
LogP2.01
Rot. Bonds8

About potassium 2-octyl-9H-thioxanthene-1-carboxylate

potassium 2-octyl-9H-thioxanthene-1-carboxylate (PubChem CID 67928450) has the molecular formula C22H25KO2S and a molecular weight of 392.61 g/mol. Its IUPAC name is potassium 2-octyl-9H-thioxanthene-1-carboxylate.

Molecular Properties

Compound Namepotassium 2-octyl-9H-thioxanthene-1-carboxylate
PubChem CID67928450
Molecular FormulaC22H25KO2S
Molecular Weight392.61 g/mol
Exact Mass392.12
IUPAC Namepotassium 2-octyl-9H-thioxanthene-1-carboxylate
SMILESCCCCCCCCc1ccc2c(c1C(=O)[O-])Cc1ccccc1S2.[K+]
InChIInChI=1S/C22H26O2S.K/c1-2-3-4-5-6-7-10-16-13-14-20-18(21(16)22(23)24)15-17-11-8-9-12-19(17)25-20;/h8-9,11-14H,2-7,10,15H2,1H3,(H,23,24);/q;+1/p-1
InChIKeyZMDWWPNDUOCPGN-UHFFFAOYSA-M
XLogP2.01
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.61
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-dodecyl-9H-xanthene-1-carboxylic acid
CID 53428154
disodium;3-hexadecylphthalate
CID 70534514
disodium;3-octylphthalate
CID 101286982
[2-benzoyl-3-(2,3-dibenzoyl-4-dodecylphenoxy)-6-dodecylphenyl]-phenylmethanone
CID 175236148
molybdenum(4+);tetrakis(2,3,4,5,6-penta(undecyl)-9H-xanthene-1-carboxylate)
CID 173060040
molybdenum(4+);tetrakis(2,3,4,5,6-pentakis-decyl-9H-xanthene-1-carboxylate)
CID 173060081
potassium 2-pentylbenzoate
CID 175429572
magnesium bis(2-hexylbenzoate)
CID 70520345
zinc bis(2-heptylbenzoate)
CID 101299904
bis(2,4-diethyl-9H-thioxanthen-1-yl)methanone
CID 174555827
20,21-diheptyl-5,16,25,36-tetramethyl-14,27-dithianonacyclo[20.16.0.02,19.04,17.06,15.08,13.024,37.026,35.028,33]octatriaconta-1,3,5,8,10,12,15,17,19,21,23,25,28,30,32,35,37-heptadecaene
CID 100916716
sodium 2-pentylbenzoate
CID 23698943

Frequently Asked Questions

What is the IUPAC name of potassium 2-octyl-9H-thioxanthene-1-carboxylate?
The IUPAC name of potassium 2-octyl-9H-thioxanthene-1-carboxylate (CID 67928450) is potassium 2-octyl-9H-thioxanthene-1-carboxylate.
What is the SMILES notation for potassium 2-octyl-9H-thioxanthene-1-carboxylate?
The canonical SMILES for potassium 2-octyl-9H-thioxanthene-1-carboxylate is CCCCCCCCc1ccc2c(c1C(=O)[O-])Cc1ccccc1S2.[K+].
What is the InChIKey of potassium 2-octyl-9H-thioxanthene-1-carboxylate?
The InChIKey is ZMDWWPNDUOCPGN-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H26O2S.K/c1-2-3-4-5-6-7-10-16-13-14-20-18(21(16)22(23)24)15-17-11-8-9-12-19(17)25-20;/h8-9,11-14H,2-7,10,15H2,1H3,(H,23,24);/q;+1/p-1.
What are the key properties of potassium 2-octyl-9H-thioxanthene-1-carboxylate?
potassium 2-octyl-9H-thioxanthene-1-carboxylate has a molecular weight of 392.61 g/mol, XLogP of 2.01, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-octyl-9H-thioxanthene-1-carboxylate is sourced from PubChem (CID 67928450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).