(Z)-3-(4-fluoro-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid

C11H8FNO2S — CID 90668180

IUPAC(Z)-3-(4-fluoro-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid
SMILESO=C(O)/C(S)=C/c1c[nH]c2cccc(F)c12
InChIInChI=1S/C11H8FNO2S/c12-7-2-1-3-8-10(7)6(5-13-8)4-9(16)11(14)15/h1-5,13,16H,(H,14,15)/b9-4-
InChIKeyWXAVHVXEHUMWTD-WTKPLQERSA-N
MW237.25 g/mol
LogP2.66
Rot. Bonds2

About (Z)-3-(4-fluoro-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid

(Z)-3-(4-fluoro-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid (PubChem CID 90668180) has the molecular formula C11H8FNO2S and a molecular weight of 237.25 g/mol. Its IUPAC name is (Z)-3-(4-fluoro-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(4-fluoro-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid
PubChem CID90668180
Molecular FormulaC11H8FNO2S
Molecular Weight237.25 g/mol
Exact Mass237.03
IUPAC Name(Z)-3-(4-fluoro-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid
SMILESO=C(O)/C(S)=C/c1c[nH]c2cccc(F)c12
InChIInChI=1S/C11H8FNO2S/c12-7-2-1-3-8-10(7)6(5-13-8)4-9(16)11(14)15/h1-5,13,16H,(H,14,15)/b9-4-
InChIKeyWXAVHVXEHUMWTD-WTKPLQERSA-N
XLogP2.66
TPSA53.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.66
H-Bond Donors ≤ 53
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-(4-fluoro-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid?
The IUPAC name of (Z)-3-(4-fluoro-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid (CID 90668180) is (Z)-3-(4-fluoro-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-(4-fluoro-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid?
The canonical SMILES for (Z)-3-(4-fluoro-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid is O=C(O)/C(S)=C/c1c[nH]c2cccc(F)c12.
What is the InChIKey of (Z)-3-(4-fluoro-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid?
The InChIKey is WXAVHVXEHUMWTD-WTKPLQERSA-N. The full InChI is InChI=1S/C11H8FNO2S/c12-7-2-1-3-8-10(7)6(5-13-8)4-9(16)11(14)15/h1-5,13,16H,(H,14,15)/b9-4-.
What are the key properties of (Z)-3-(4-fluoro-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid?
(Z)-3-(4-fluoro-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid has a molecular weight of 237.25 g/mol, XLogP of 2.66, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-fluoro-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid is sourced from PubChem (CID 90668180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).