2,4-diethyl-10-methylidynethioxanthen-9-one

C18H17OS- — CID 174352970

IUPAC2,4-diethyl-10-methylidynethioxanthen-9-one
SMILESC#[S-]1c2ccccc2C(=O)c2cc(CC)cc(CC)c21
InChIInChI=1S/C18H17OS/c1-4-12-10-13(5-2)18-15(11-12)17(19)14-8-6-7-9-16(14)20(18)3/h3,6-11H,4-5H2,1-2H3/q-1
InChIKeyQXFSTNVPYDHTBL-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.98
Rot. Bonds2

About 2,4-diethyl-10-methylidynethioxanthen-9-one

2,4-diethyl-10-methylidynethioxanthen-9-one (PubChem CID 174352970) has the molecular formula C18H17OS- and a molecular weight of 281.40 g/mol. Its IUPAC name is 2,4-diethyl-10-methylidynethioxanthen-9-one.

Molecular Properties

Compound Name2,4-diethyl-10-methylidynethioxanthen-9-one
PubChem CID174352970
Molecular FormulaC18H17OS-
Molecular Weight281.40 g/mol
Exact Mass281.10
IUPAC Name2,4-diethyl-10-methylidynethioxanthen-9-one
SMILESC#[S-]1c2ccccc2C(=O)c2cc(CC)cc(CC)c21
InChIInChI=1S/C18H17OS/c1-4-12-10-13(5-2)18-15(11-12)17(19)14-8-6-7-9-16(14)20(18)3/h3,6-11H,4-5H2,1-2H3/q-1
InChIKeyQXFSTNVPYDHTBL-UHFFFAOYSA-N
XLogP3.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

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CID 22321054
3-ethylfluoren-9-one
CID 11344805
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CID 134268958
2-ethylbenzo[b]phenalen-7-one
CID 163449460
anthracene-9,10-dione;propane
CID 162068050
2,6-diethylanthracene-9,10-dione
CID 130464580
2-ethylanthracene-9,10-dione;1,2,3,4,5,6,7,8-octamethylanthracene-9,10-dione
CID 69114392
1-(2,4,6-triethylphenyl)-4-[4-(2,4,6-triethylphenyl)naphthalen-1-yl]naphthalene
CID 102266833
2-propylanthracene-9,10-dione
CID 22643716
1,3,5-triethyl-2-[2-iodo-3-(2,4,6-triethylphenyl)phenyl]benzene
CID 163342457
2,3-diethylbiphenylene
CID 134993289
6-ethyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
CID 22117289

Frequently Asked Questions

What is the IUPAC name of 2,4-diethyl-10-methylidynethioxanthen-9-one?
The IUPAC name of 2,4-diethyl-10-methylidynethioxanthen-9-one (CID 174352970) is 2,4-diethyl-10-methylidynethioxanthen-9-one.
What is the SMILES notation for 2,4-diethyl-10-methylidynethioxanthen-9-one?
The canonical SMILES for 2,4-diethyl-10-methylidynethioxanthen-9-one is C#[S-]1c2ccccc2C(=O)c2cc(CC)cc(CC)c21.
What is the InChIKey of 2,4-diethyl-10-methylidynethioxanthen-9-one?
The InChIKey is QXFSTNVPYDHTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17OS/c1-4-12-10-13(5-2)18-15(11-12)17(19)14-8-6-7-9-16(14)20(18)3/h3,6-11H,4-5H2,1-2H3/q-1.
What are the key properties of 2,4-diethyl-10-methylidynethioxanthen-9-one?
2,4-diethyl-10-methylidynethioxanthen-9-one has a molecular weight of 281.40 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diethyl-10-methylidynethioxanthen-9-one is sourced from PubChem (CID 174352970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).