1-propan-2-ylsulfanylxanthen-9-one

C16H14O2S — CID 67242619

IUPAC1-propan-2-ylsulfanylxanthen-9-one
SMILESCC(C)Sc1cccc2oc3ccccc3c(=O)c12
InChIInChI=1S/C16H14O2S/c1-10(2)19-14-9-5-8-13-15(14)16(17)11-6-3-4-7-12(11)18-13/h3-10H,1-2H3
InChIKeyOMVNLTZEXHXSSJ-UHFFFAOYSA-N
MW270.35 g/mol
LogP4.45
Rot. Bonds2

About 1-propan-2-ylsulfanylxanthen-9-one

1-propan-2-ylsulfanylxanthen-9-one (PubChem CID 67242619) has the molecular formula C16H14O2S and a molecular weight of 270.35 g/mol. Its IUPAC name is 1-propan-2-ylsulfanylxanthen-9-one.

Molecular Properties

Compound Name1-propan-2-ylsulfanylxanthen-9-one
PubChem CID67242619
Molecular FormulaC16H14O2S
Molecular Weight270.35 g/mol
Exact Mass270.07
IUPAC Name1-propan-2-ylsulfanylxanthen-9-one
SMILESCC(C)Sc1cccc2oc3ccccc3c(=O)c12
InChIInChI=1S/C16H14O2S/c1-10(2)19-14-9-5-8-13-15(14)16(17)11-6-3-4-7-12(11)18-13/h3-10H,1-2H3
InChIKeyOMVNLTZEXHXSSJ-UHFFFAOYSA-N
XLogP4.45
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-propan-2-ylsulfanyloxyxanthen-9-one
CID 54425681
1-prop-2-enylsulfanylxanthen-9-one
CID 129160664
2,4-bis(propan-2-ylsulfanyl)xanthen-9-one
CID 57143329
propane;xanthen-9-one
CID 90876458
1-aminooxyxanthen-9-one
CID 163930862
1-(4-chlorophenyl)xanthen-9-one
CID 168812432
1-benzylxanthen-9-one
CID 18759523
bis(9-oxoxanthen-1-yl) 2,3-dihydroxybutanedioate
CID 175499690
1-aminobenzo[a]xanthen-12-one
CID 163931413
ethane;1-propan-2-yldibenzofuran
CID 142343182
2-(dibromomethyl)-3-methylchromen-4-one
CID 642747
1-[3,6-bis(diethylamino)heptoxy]xanthen-9-one
CID 91537650

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylsulfanylxanthen-9-one?
The IUPAC name of 1-propan-2-ylsulfanylxanthen-9-one (CID 67242619) is 1-propan-2-ylsulfanylxanthen-9-one.
What is the SMILES notation for 1-propan-2-ylsulfanylxanthen-9-one?
The canonical SMILES for 1-propan-2-ylsulfanylxanthen-9-one is CC(C)Sc1cccc2oc3ccccc3c(=O)c12.
What is the InChIKey of 1-propan-2-ylsulfanylxanthen-9-one?
The InChIKey is OMVNLTZEXHXSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O2S/c1-10(2)19-14-9-5-8-13-15(14)16(17)11-6-3-4-7-12(11)18-13/h3-10H,1-2H3.
What are the key properties of 1-propan-2-ylsulfanylxanthen-9-one?
1-propan-2-ylsulfanylxanthen-9-one has a molecular weight of 270.35 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylsulfanylxanthen-9-one is sourced from PubChem (CID 67242619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).