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

C16H21NO2S — CID 2372899

IUPAC(3Z)-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-GDNBJRDFSA-N
MW291.42 g/mol
LogP2.59
Rot. Bonds5

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

(3Z)-1-(2-hydroxyethylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (PubChem CID 2372899) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is (3Z)-1-(2-hydroxyethylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.

Molecular Properties

Compound Name(3Z)-1-(2-hydroxyethylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
PubChem CID2372899
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name(3Z)-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-GDNBJRDFSA-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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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-(2-hydroxyethylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The IUPAC name of (3Z)-1-(2-hydroxyethylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (CID 2372899) is (3Z)-1-(2-hydroxyethylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.
What is the SMILES notation for (3Z)-1-(2-hydroxyethylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The canonical SMILES for (3Z)-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 (3Z)-1-(2-hydroxyethylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The InChIKey is OGGNFGOCXSJTHU-GDNBJRDFSA-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 (3Z)-1-(2-hydroxyethylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
(3Z)-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 (3Z)-1-(2-hydroxyethylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is sourced from PubChem (CID 2372899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).