5-(dimethylamino)-3-sulfanylideneinden-1-one

C11H11NOS — CID 159303449

IUPAC5-(dimethylamino)-3-sulfanylideneinden-1-one
SMILESCN(C)c1ccc2c(c1)C(=S)CC2=O
InChIInChI=1S/C11H11NOS/c1-12(2)7-3-4-8-9(5-7)11(14)6-10(8)13/h3-5H,6H2,1-2H3
InChIKeyCTZPEPAKJNQTTE-UHFFFAOYSA-N
MW205.28 g/mol
LogP2.06
Rot. Bonds1

About 5-(dimethylamino)-3-sulfanylideneinden-1-one

5-(dimethylamino)-3-sulfanylideneinden-1-one (PubChem CID 159303449) has the molecular formula C11H11NOS and a molecular weight of 205.28 g/mol. Its IUPAC name is 5-(dimethylamino)-3-sulfanylideneinden-1-one.

Molecular Properties

Compound Name5-(dimethylamino)-3-sulfanylideneinden-1-one
PubChem CID159303449
Molecular FormulaC11H11NOS
Molecular Weight205.28 g/mol
Exact Mass205.06
IUPAC Name5-(dimethylamino)-3-sulfanylideneinden-1-one
SMILESCN(C)c1ccc2c(c1)C(=S)CC2=O
InChIInChI=1S/C11H11NOS/c1-12(2)7-3-4-8-9(5-7)11(14)6-10(8)13/h3-5H,6H2,1-2H3
InChIKeyCTZPEPAKJNQTTE-UHFFFAOYSA-N
XLogP2.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-3-sulfanylideneinden-1-one?
The IUPAC name of 5-(dimethylamino)-3-sulfanylideneinden-1-one (CID 159303449) is 5-(dimethylamino)-3-sulfanylideneinden-1-one.
What is the SMILES notation for 5-(dimethylamino)-3-sulfanylideneinden-1-one?
The canonical SMILES for 5-(dimethylamino)-3-sulfanylideneinden-1-one is CN(C)c1ccc2c(c1)C(=S)CC2=O.
What is the InChIKey of 5-(dimethylamino)-3-sulfanylideneinden-1-one?
The InChIKey is CTZPEPAKJNQTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NOS/c1-12(2)7-3-4-8-9(5-7)11(14)6-10(8)13/h3-5H,6H2,1-2H3.
What are the key properties of 5-(dimethylamino)-3-sulfanylideneinden-1-one?
5-(dimethylamino)-3-sulfanylideneinden-1-one has a molecular weight of 205.28 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-3-sulfanylideneinden-1-one is sourced from PubChem (CID 159303449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).