1-prop-2-enylsulfanylxanthen-9-one

C16H12O2S — CID 129160664

IUPAC1-prop-2-enylsulfanylxanthen-9-one
SMILESC=CCSc1cccc2oc3ccccc3c(=O)c12
InChIInChI=1S/C16H12O2S/c1-2-10-19-14-9-5-8-13-15(14)16(17)11-6-3-4-7-12(11)18-13/h2-9H,1,10H2
InChIKeyVJNOTHKBEPYGGH-UHFFFAOYSA-N
MW268.34 g/mol
LogP4.22
Rot. Bonds3

About 1-prop-2-enylsulfanylxanthen-9-one

1-prop-2-enylsulfanylxanthen-9-one (PubChem CID 129160664) has the molecular formula C16H12O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is 1-prop-2-enylsulfanylxanthen-9-one.

Molecular Properties

Compound Name1-prop-2-enylsulfanylxanthen-9-one
PubChem CID129160664
Molecular FormulaC16H12O2S
Molecular Weight268.34 g/mol
Exact Mass268.06
IUPAC Name1-prop-2-enylsulfanylxanthen-9-one
SMILESC=CCSc1cccc2oc3ccccc3c(=O)c12
InChIInChI=1S/C16H12O2S/c1-2-10-19-14-9-5-8-13-15(14)16(17)11-6-3-4-7-12(11)18-13/h2-9H,1,10H2
InChIKeyVJNOTHKBEPYGGH-UHFFFAOYSA-N
XLogP4.22
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enylsulfanylxanthen-9-one?
The IUPAC name of 1-prop-2-enylsulfanylxanthen-9-one (CID 129160664) is 1-prop-2-enylsulfanylxanthen-9-one.
What is the SMILES notation for 1-prop-2-enylsulfanylxanthen-9-one?
The canonical SMILES for 1-prop-2-enylsulfanylxanthen-9-one is C=CCSc1cccc2oc3ccccc3c(=O)c12.
What is the InChIKey of 1-prop-2-enylsulfanylxanthen-9-one?
The InChIKey is VJNOTHKBEPYGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O2S/c1-2-10-19-14-9-5-8-13-15(14)16(17)11-6-3-4-7-12(11)18-13/h2-9H,1,10H2.
What are the key properties of 1-prop-2-enylsulfanylxanthen-9-one?
1-prop-2-enylsulfanylxanthen-9-one has a molecular weight of 268.34 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enylsulfanylxanthen-9-one is sourced from PubChem (CID 129160664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).