(3E)-1-(2-hydroxyethylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

C16H21NO2S — CID 2372897

IUPAC(3E)-1-(2-hydroxyethylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCN1/C(=C/C(=O)CSCCO)C(C)(C)c2ccccc21
InChIInChI=1S/C16H21NO2S/c1-16(2)13-6-4-5-7-14(13)17(3)15(16)10-12(19)11-20-9-8-18/h4-7,10,18H,8-9,11H2,1-3H3/b15-10+
InChIKeyOGGNFGOCXSJTHU-XNTDXEJSSA-N
MW291.42 g/mol
LogP2.59
Rot. Bonds5

About (3E)-1-(2-hydroxyethylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

(3E)-1-(2-hydroxyethylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (PubChem CID 2372897) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is (3E)-1-(2-hydroxyethylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.

Molecular Properties

Compound Name(3E)-1-(2-hydroxyethylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
PubChem CID2372897
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name(3E)-1-(2-hydroxyethylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCN1/C(=C/C(=O)CSCCO)C(C)(C)c2ccccc21
InChIInChI=1S/C16H21NO2S/c1-16(2)13-6-4-5-7-14(13)17(3)15(16)10-12(19)11-20-9-8-18/h4-7,10,18H,8-9,11H2,1-3H3/b15-10+
InChIKeyOGGNFGOCXSJTHU-XNTDXEJSSA-N
XLogP2.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]thio}ethanol
CID 2203076
1-(1,3,3-Trimethylindol-2-ylidene)propan-2-one
CID 337529
2-[1'-(2-methylsulfanylethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]ethanol
CID 172437463
(3Z)-1-(2-hydroxyethylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 2372899
(2e,4e,6e)-3-Methyl-6-(1,3,3-Trimethyl-1,3-Dihydro-2h-Indol-2-Ylidene)hexa-2,4-Dienal
CID 49867245
(3E)-1-cyclopentylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 2426434
4-[2-(1,3,3-Trimethyl-2,3-dihydro-1h-indol-2-ylidene)ethylidene]-2,5-cyclohexadienone
CID 72457090
(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)acetaldehyde
CID 88942283
(1E)-1-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 703739
(Z)-1-(1,3,3-Trimethylindolin-2-ylidene)propan-2-one
CID 703741
1-[(3R)-3-methyl-3-(methylsulfanylmethyl)-2H-indol-1-yl]ethanone
CID 164675332
8-(2,3-Dihydro-1,3,3-trimethyl-1h-indol-2-ylidene)-3-methyl-2,4,6-octatrienal
CID 169452309

Frequently Asked Questions

What is the IUPAC name of (3E)-1-(2-hydroxyethylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The IUPAC name of (3E)-1-(2-hydroxyethylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (CID 2372897) is (3E)-1-(2-hydroxyethylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.
What is the SMILES notation for (3E)-1-(2-hydroxyethylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The canonical SMILES for (3E)-1-(2-hydroxyethylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is CN1/C(=C/C(=O)CSCCO)C(C)(C)c2ccccc21.
What is the InChIKey of (3E)-1-(2-hydroxyethylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The InChIKey is OGGNFGOCXSJTHU-XNTDXEJSSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-16(2)13-6-4-5-7-14(13)17(3)15(16)10-12(19)11-20-9-8-18/h4-7,10,18H,8-9,11H2,1-3H3/b15-10+.
What are the key properties of (3E)-1-(2-hydroxyethylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
(3E)-1-(2-hydroxyethylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one has a molecular weight of 291.42 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(2-hydroxyethylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is sourced from PubChem (CID 2372897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).