(Z)-3-(1-methoxynaphthalen-2-yl)-2-phenylsulfanylprop-2-enoic acid

C20H16O3S — CID 139768030

IUPAC(Z)-3-(1-methoxynaphthalen-2-yl)-2-phenylsulfanylprop-2-enoic acid
SMILESCOc1c(/C=C(\Sc2ccccc2)C(=O)O)ccc2ccccc12
InChIInChI=1S/C20H16O3S/c1-23-19-15(12-11-14-7-5-6-10-17(14)19)13-18(20(21)22)24-16-8-3-2-4-9-16/h2-13H,1H3,(H,21,22)/b18-13-
InChIKeyYSSPJLFSGWBNOV-AQTBWJFISA-N
MW336.41 g/mol
LogP5.07
Rot. Bonds5

About (Z)-3-(1-methoxynaphthalen-2-yl)-2-phenylsulfanylprop-2-enoic acid

(Z)-3-(1-methoxynaphthalen-2-yl)-2-phenylsulfanylprop-2-enoic acid (PubChem CID 139768030) has the molecular formula C20H16O3S and a molecular weight of 336.41 g/mol. Its IUPAC name is (Z)-3-(1-methoxynaphthalen-2-yl)-2-phenylsulfanylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(1-methoxynaphthalen-2-yl)-2-phenylsulfanylprop-2-enoic acid
PubChem CID139768030
Molecular FormulaC20H16O3S
Molecular Weight336.41 g/mol
Exact Mass336.08
IUPAC Name(Z)-3-(1-methoxynaphthalen-2-yl)-2-phenylsulfanylprop-2-enoic acid
SMILESCOc1c(/C=C(\Sc2ccccc2)C(=O)O)ccc2ccccc12
InChIInChI=1S/C20H16O3S/c1-23-19-15(12-11-14-7-5-6-10-17(14)19)13-18(20(21)22)24-16-8-3-2-4-9-16/h2-13H,1H3,(H,21,22)/b18-13-
InChIKeyYSSPJLFSGWBNOV-AQTBWJFISA-N
XLogP5.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.41
LogP ≤ 55.07
H-Bond Donors ≤ 51
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-(1-methoxynaphthalen-2-yl)-2-phenylsulfanylprop-2-enoic acid?
The IUPAC name of (Z)-3-(1-methoxynaphthalen-2-yl)-2-phenylsulfanylprop-2-enoic acid (CID 139768030) is (Z)-3-(1-methoxynaphthalen-2-yl)-2-phenylsulfanylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-(1-methoxynaphthalen-2-yl)-2-phenylsulfanylprop-2-enoic acid?
The canonical SMILES for (Z)-3-(1-methoxynaphthalen-2-yl)-2-phenylsulfanylprop-2-enoic acid is COc1c(/C=C(\Sc2ccccc2)C(=O)O)ccc2ccccc12.
What is the InChIKey of (Z)-3-(1-methoxynaphthalen-2-yl)-2-phenylsulfanylprop-2-enoic acid?
The InChIKey is YSSPJLFSGWBNOV-AQTBWJFISA-N. The full InChI is InChI=1S/C20H16O3S/c1-23-19-15(12-11-14-7-5-6-10-17(14)19)13-18(20(21)22)24-16-8-3-2-4-9-16/h2-13H,1H3,(H,21,22)/b18-13-.
What are the key properties of (Z)-3-(1-methoxynaphthalen-2-yl)-2-phenylsulfanylprop-2-enoic acid?
(Z)-3-(1-methoxynaphthalen-2-yl)-2-phenylsulfanylprop-2-enoic acid has a molecular weight of 336.41 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1-methoxynaphthalen-2-yl)-2-phenylsulfanylprop-2-enoic acid is sourced from PubChem (CID 139768030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).