(Z)-3-[2-(naphthalen-2-ylmethyl)phenyl]-2-sulfanylprop-2-enoic acid

C20H16O2S — CID 134817541

IUPAC(Z)-3-[2-(naphthalen-2-ylmethyl)phenyl]-2-sulfanylprop-2-enoic acid
SMILESO=C(O)/C(S)=C/c1ccccc1Cc1ccc2ccccc2c1
InChIInChI=1S/C20H16O2S/c21-20(22)19(23)13-18-8-4-3-7-17(18)12-14-9-10-15-5-1-2-6-16(15)11-14/h1-11,13,23H,12H2,(H,21,22)/b19-13-
InChIKeyLALSQKFPBIDRFB-UYRXBGFRSA-N
MW320.41 g/mol
LogP4.79
Rot. Bonds4

About (Z)-3-[2-(naphthalen-2-ylmethyl)phenyl]-2-sulfanylprop-2-enoic acid

(Z)-3-[2-(naphthalen-2-ylmethyl)phenyl]-2-sulfanylprop-2-enoic acid (PubChem CID 134817541) has the molecular formula C20H16O2S and a molecular weight of 320.41 g/mol. Its IUPAC name is (Z)-3-[2-(naphthalen-2-ylmethyl)phenyl]-2-sulfanylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[2-(naphthalen-2-ylmethyl)phenyl]-2-sulfanylprop-2-enoic acid
PubChem CID134817541
Molecular FormulaC20H16O2S
Molecular Weight320.41 g/mol
Exact Mass320.09
IUPAC Name(Z)-3-[2-(naphthalen-2-ylmethyl)phenyl]-2-sulfanylprop-2-enoic acid
SMILESO=C(O)/C(S)=C/c1ccccc1Cc1ccc2ccccc2c1
InChIInChI=1S/C20H16O2S/c21-20(22)19(23)13-18-8-4-3-7-17(18)12-14-9-10-15-5-1-2-6-16(15)11-14/h1-11,13,23H,12H2,(H,21,22)/b19-13-
InChIKeyLALSQKFPBIDRFB-UYRXBGFRSA-N
XLogP4.79
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-(naphthalen-2-ylmethyl)phenyl]-2-sulfanylprop-2-enoic acid?
The IUPAC name of (Z)-3-[2-(naphthalen-2-ylmethyl)phenyl]-2-sulfanylprop-2-enoic acid (CID 134817541) is (Z)-3-[2-(naphthalen-2-ylmethyl)phenyl]-2-sulfanylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[2-(naphthalen-2-ylmethyl)phenyl]-2-sulfanylprop-2-enoic acid?
The canonical SMILES for (Z)-3-[2-(naphthalen-2-ylmethyl)phenyl]-2-sulfanylprop-2-enoic acid is O=C(O)/C(S)=C/c1ccccc1Cc1ccc2ccccc2c1.
What is the InChIKey of (Z)-3-[2-(naphthalen-2-ylmethyl)phenyl]-2-sulfanylprop-2-enoic acid?
The InChIKey is LALSQKFPBIDRFB-UYRXBGFRSA-N. The full InChI is InChI=1S/C20H16O2S/c21-20(22)19(23)13-18-8-4-3-7-17(18)12-14-9-10-15-5-1-2-6-16(15)11-14/h1-11,13,23H,12H2,(H,21,22)/b19-13-.
What are the key properties of (Z)-3-[2-(naphthalen-2-ylmethyl)phenyl]-2-sulfanylprop-2-enoic acid?
(Z)-3-[2-(naphthalen-2-ylmethyl)phenyl]-2-sulfanylprop-2-enoic acid has a molecular weight of 320.41 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-(naphthalen-2-ylmethyl)phenyl]-2-sulfanylprop-2-enoic acid is sourced from PubChem (CID 134817541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).