(2Z)-2-(2-ethylsulfanylethylidene)-3H-inden-1-one

C13H14OS — CID 177419605

IUPAC(2Z)-2-(2-ethylsulfanylethylidene)-3H-inden-1-one
SMILESCCSC/C=C1/Cc2ccccc2C1=O
InChIInChI=1S/C13H14OS/c1-2-15-8-7-11-9-10-5-3-4-6-12(10)13(11)14/h3-7H,2,8-9H2,1H3/b11-7-
InChIKeyBTJIBDWWAOOYGW-XFFZJAGNSA-N
MW218.32 g/mol
LogP3.10
Rot. Bonds3

About (2Z)-2-(2-ethylsulfanylethylidene)-3H-inden-1-one

(2Z)-2-(2-ethylsulfanylethylidene)-3H-inden-1-one (PubChem CID 177419605) has the molecular formula C13H14OS and a molecular weight of 218.32 g/mol. Its IUPAC name is (2Z)-2-(2-ethylsulfanylethylidene)-3H-inden-1-one.

Molecular Properties

Compound Name(2Z)-2-(2-ethylsulfanylethylidene)-3H-inden-1-one
PubChem CID177419605
Molecular FormulaC13H14OS
Molecular Weight218.32 g/mol
Exact Mass218.08
IUPAC Name(2Z)-2-(2-ethylsulfanylethylidene)-3H-inden-1-one
SMILESCCSC/C=C1/Cc2ccccc2C1=O
InChIInChI=1S/C13H14OS/c1-2-15-8-7-11-9-10-5-3-4-6-12(10)13(11)14/h3-7H,2,8-9H2,1H3/b11-7-
InChIKeyBTJIBDWWAOOYGW-XFFZJAGNSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-propylidene-3H-inden-1-one
CID 131043443
2-ethylidene-3H-inden-1-one
CID 58198195
[(2Z)-2-(3-oxo-1H-inden-2-ylidene)ethyl] acetate
CID 14643774
(2E)-2-(aminomethylidene)-3H-inden-1-one
CID 3037167
(2Z)-2-[(4-ethylphenyl)methylidene]-3H-inden-1-one
CID 2697157
(2E)-2-[(4-methylphenyl)methylidene]-3H-inden-1-one
CID 7064605
(2E)-2-[(4-phenylphenyl)methylidene]-3H-inden-1-one
CID 6251160
tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dione
CID 606622
2-[(2,3,4,5,6-pentafluorophenyl)methylidene]-3H-inden-1-one
CID 5001252
10H-anthracen-9-one;ethane;methanol
CID 90976205
(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]-3H-inden-1-one
CID 126377647
(2E)-2-[(2-bromophenyl)methylidene]-3H-inden-1-one
CID 2623394

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(2-ethylsulfanylethylidene)-3H-inden-1-one?
The IUPAC name of (2Z)-2-(2-ethylsulfanylethylidene)-3H-inden-1-one (CID 177419605) is (2Z)-2-(2-ethylsulfanylethylidene)-3H-inden-1-one.
What is the SMILES notation for (2Z)-2-(2-ethylsulfanylethylidene)-3H-inden-1-one?
The canonical SMILES for (2Z)-2-(2-ethylsulfanylethylidene)-3H-inden-1-one is CCSC/C=C1/Cc2ccccc2C1=O.
What is the InChIKey of (2Z)-2-(2-ethylsulfanylethylidene)-3H-inden-1-one?
The InChIKey is BTJIBDWWAOOYGW-XFFZJAGNSA-N. The full InChI is InChI=1S/C13H14OS/c1-2-15-8-7-11-9-10-5-3-4-6-12(10)13(11)14/h3-7H,2,8-9H2,1H3/b11-7-.
What are the key properties of (2Z)-2-(2-ethylsulfanylethylidene)-3H-inden-1-one?
(2Z)-2-(2-ethylsulfanylethylidene)-3H-inden-1-one has a molecular weight of 218.32 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(2-ethylsulfanylethylidene)-3H-inden-1-one is sourced from PubChem (CID 177419605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).