2-dodecylxanthene-9-thione

C25H32OS — CID 57217776

IUPAC2-dodecylxanthene-9-thione
SMILESCCCCCCCCCCCCc1ccc2oc3ccccc3c(=S)c2c1
InChIInChI=1S/C25H32OS/c1-2-3-4-5-6-7-8-9-10-11-14-20-17-18-24-22(19-20)25(27)21-15-12-13-16-23(21)26-24/h12-13,15-19H,2-11,14H2,1H3
InChIKeyRGIXDMVXCLCBEP-UHFFFAOYSA-N
MW380.60 g/mol
LogP8.78
Rot. Bonds11

About 2-dodecylxanthene-9-thione

2-dodecylxanthene-9-thione (PubChem CID 57217776) has the molecular formula C25H32OS and a molecular weight of 380.60 g/mol. Its IUPAC name is 2-dodecylxanthene-9-thione.

Molecular Properties

Compound Name2-dodecylxanthene-9-thione
PubChem CID57217776
Molecular FormulaC25H32OS
Molecular Weight380.60 g/mol
Exact Mass380.22
IUPAC Name2-dodecylxanthene-9-thione
SMILESCCCCCCCCCCCCc1ccc2oc3ccccc3c(=S)c2c1
InChIInChI=1S/C25H32OS/c1-2-3-4-5-6-7-8-9-10-11-14-20-17-18-24-22(19-20)25(27)21-15-12-13-16-23(21)26-24/h12-13,15-19H,2-11,14H2,1H3
InChIKeyRGIXDMVXCLCBEP-UHFFFAOYSA-N
XLogP8.78
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.60
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-octyl-3,24-dioxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
CID 118285728
2-benzylxanthene-9-thione
CID 88726523
19-octyl-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene
CID 118285693
2-heptylchromene-4-thione
CID 154713564
5-dibenzofuran-2-ylpentan-1-amine
CID 65300721
3-ethenyl-2,8-dioctyldibenzofuran
CID 68687499
2-[3-[6,10-bis(3-dibenzofuran-2-ylpropyl)triphenylen-2-yl]propyl]dibenzofuran
CID 59412017
3-bromo-2-heptyl-1-benzofuran
CID 11843101
3-bromo-2-octyl-1-benzofuran
CID 102256130
9-butylbenzo[c]chromen-6-one
CID 102375140
6,15-dihexylpentacyclo[10.6.0.03,10.04,9.013,18]octadeca-1,3(10),4(9),5,7,11,13(18),14,16-nonaene
CID 162784810
2-dodecyl-9H-carbazole
CID 21248548

Frequently Asked Questions

What is the IUPAC name of 2-dodecylxanthene-9-thione?
The IUPAC name of 2-dodecylxanthene-9-thione (CID 57217776) is 2-dodecylxanthene-9-thione.
What is the SMILES notation for 2-dodecylxanthene-9-thione?
The canonical SMILES for 2-dodecylxanthene-9-thione is CCCCCCCCCCCCc1ccc2oc3ccccc3c(=S)c2c1.
What is the InChIKey of 2-dodecylxanthene-9-thione?
The InChIKey is RGIXDMVXCLCBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32OS/c1-2-3-4-5-6-7-8-9-10-11-14-20-17-18-24-22(19-20)25(27)21-15-12-13-16-23(21)26-24/h12-13,15-19H,2-11,14H2,1H3.
What are the key properties of 2-dodecylxanthene-9-thione?
2-dodecylxanthene-9-thione has a molecular weight of 380.60 g/mol, XLogP of 8.78, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylxanthene-9-thione is sourced from PubChem (CID 57217776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).