(Z)-3-methylsulfanyl-1-naphthalen-1-yl-3-phenylsulfanylprop-2-en-1-one

C20H16OS2 — CID 162401803

IUPAC(Z)-3-methylsulfanyl-1-naphthalen-1-yl-3-phenylsulfanylprop-2-en-1-one
SMILESCS/C(=C/C(=O)c1cccc2ccccc12)Sc1ccccc1
InChIInChI=1S/C20H16OS2/c1-22-20(23-16-10-3-2-4-11-16)14-19(21)18-13-7-9-15-8-5-6-12-17(15)18/h2-14H,1H3/b20-14-
InChIKeyLMTGCMJFCZSRQI-ZHZULCJRSA-N
MW336.48 g/mol
LogP6.02
Rot. Bonds5

About (Z)-3-methylsulfanyl-1-naphthalen-1-yl-3-phenylsulfanylprop-2-en-1-one

(Z)-3-methylsulfanyl-1-naphthalen-1-yl-3-phenylsulfanylprop-2-en-1-one (PubChem CID 162401803) has the molecular formula C20H16OS2 and a molecular weight of 336.48 g/mol. Its IUPAC name is (Z)-3-methylsulfanyl-1-naphthalen-1-yl-3-phenylsulfanylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-methylsulfanyl-1-naphthalen-1-yl-3-phenylsulfanylprop-2-en-1-one
PubChem CID162401803
Molecular FormulaC20H16OS2
Molecular Weight336.48 g/mol
Exact Mass336.06
IUPAC Name(Z)-3-methylsulfanyl-1-naphthalen-1-yl-3-phenylsulfanylprop-2-en-1-one
SMILESCS/C(=C/C(=O)c1cccc2ccccc12)Sc1ccccc1
InChIInChI=1S/C20H16OS2/c1-22-20(23-16-10-3-2-4-11-16)14-19(21)18-13-7-9-15-8-5-6-12-17(15)18/h2-14H,1H3/b20-14-
InChIKeyLMTGCMJFCZSRQI-ZHZULCJRSA-N
XLogP6.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 56.02
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 (Z)-3-methylsulfanyl-1-naphthalen-1-yl-3-phenylsulfanylprop-2-en-1-one?
The IUPAC name of (Z)-3-methylsulfanyl-1-naphthalen-1-yl-3-phenylsulfanylprop-2-en-1-one (CID 162401803) is (Z)-3-methylsulfanyl-1-naphthalen-1-yl-3-phenylsulfanylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-methylsulfanyl-1-naphthalen-1-yl-3-phenylsulfanylprop-2-en-1-one?
The canonical SMILES for (Z)-3-methylsulfanyl-1-naphthalen-1-yl-3-phenylsulfanylprop-2-en-1-one is CS/C(=C/C(=O)c1cccc2ccccc12)Sc1ccccc1.
What is the InChIKey of (Z)-3-methylsulfanyl-1-naphthalen-1-yl-3-phenylsulfanylprop-2-en-1-one?
The InChIKey is LMTGCMJFCZSRQI-ZHZULCJRSA-N. The full InChI is InChI=1S/C20H16OS2/c1-22-20(23-16-10-3-2-4-11-16)14-19(21)18-13-7-9-15-8-5-6-12-17(15)18/h2-14H,1H3/b20-14-.
What are the key properties of (Z)-3-methylsulfanyl-1-naphthalen-1-yl-3-phenylsulfanylprop-2-en-1-one?
(Z)-3-methylsulfanyl-1-naphthalen-1-yl-3-phenylsulfanylprop-2-en-1-one has a molecular weight of 336.48 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methylsulfanyl-1-naphthalen-1-yl-3-phenylsulfanylprop-2-en-1-one is sourced from PubChem (CID 162401803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).