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

C21H23NOS — CID 2375400

IUPAC(3Z)-1-benzylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCN1/C(=C\C(=O)CSCc2ccccc2)C(C)(C)c2ccccc21
InChIInChI=1S/C21H23NOS/c1-21(2)18-11-7-8-12-19(18)22(3)20(21)13-17(23)15-24-14-16-9-5-4-6-10-16/h4-13H,14-15H2,1-3H3/b20-13-
InChIKeyDWVLSNRPJRPVGF-MOSHPQCFSA-N
MW337.49 g/mol
LogP4.80
Rot. Bonds5

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

(3Z)-1-benzylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (PubChem CID 2375400) has the molecular formula C21H23NOS and a molecular weight of 337.49 g/mol. Its IUPAC name is (3Z)-1-benzylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.

Molecular Properties

Compound Name(3Z)-1-benzylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
PubChem CID2375400
Molecular FormulaC21H23NOS
Molecular Weight337.49 g/mol
Exact Mass337.15
IUPAC Name(3Z)-1-benzylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCN1/C(=C\C(=O)CSCc2ccccc2)C(C)(C)c2ccccc21
InChIInChI=1S/C21H23NOS/c1-21(2)18-11-7-8-12-19(18)22(3)20(21)13-17(23)15-24-14-16-9-5-4-6-10-16/h4-13H,14-15H2,1-3H3/b20-13-
InChIKeyDWVLSNRPJRPVGF-MOSHPQCFSA-N
XLogP4.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-benzylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The IUPAC name of (3Z)-1-benzylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (CID 2375400) is (3Z)-1-benzylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.
What is the SMILES notation for (3Z)-1-benzylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The canonical SMILES for (3Z)-1-benzylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is CN1/C(=C\C(=O)CSCc2ccccc2)C(C)(C)c2ccccc21.
What is the InChIKey of (3Z)-1-benzylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The InChIKey is DWVLSNRPJRPVGF-MOSHPQCFSA-N. The full InChI is InChI=1S/C21H23NOS/c1-21(2)18-11-7-8-12-19(18)22(3)20(21)13-17(23)15-24-14-16-9-5-4-6-10-16/h4-13H,14-15H2,1-3H3/b20-13-.
What are the key properties of (3Z)-1-benzylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
(3Z)-1-benzylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one has a molecular weight of 337.49 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-benzylsulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is sourced from PubChem (CID 2375400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).