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

C11H9NO2S — CID 73474273

IUPAC3-(1H-indol-2-yl)-2-sulfanylprop-2-enoic acid
SMILESO=C(O)C(S)=Cc1cc2ccccc2[nH]1
InChIInChI=1S/C11H9NO2S/c13-11(14)10(15)6-8-5-7-3-1-2-4-9(7)12-8/h1-6,12,15H,(H,13,14)
InChIKeyUMPGARCCUSBLGK-UHFFFAOYSA-N
MW219.27 g/mol
LogP2.52
Rot. Bonds2

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

3-(1H-indol-2-yl)-2-sulfanylprop-2-enoic acid (PubChem CID 73474273) has the molecular formula C11H9NO2S and a molecular weight of 219.27 g/mol. Its IUPAC name is 3-(1H-indol-2-yl)-2-sulfanylprop-2-enoic acid.

Molecular Properties

Compound Name3-(1H-indol-2-yl)-2-sulfanylprop-2-enoic acid
PubChem CID73474273
Molecular FormulaC11H9NO2S
Molecular Weight219.27 g/mol
Exact Mass219.04
IUPAC Name3-(1H-indol-2-yl)-2-sulfanylprop-2-enoic acid
SMILESO=C(O)C(S)=Cc1cc2ccccc2[nH]1
InChIInChI=1S/C11H9NO2S/c13-11(14)10(15)6-8-5-7-3-1-2-4-9(7)12-8/h1-6,12,15H,(H,13,14)
InChIKeyUMPGARCCUSBLGK-UHFFFAOYSA-N
XLogP2.52
TPSA53.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 52.52
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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Related Compounds

(E)-3-(1H-indol-2-yl)-2-methylprop-2-enal
CID 142626231
methyl (Z)-2-chloro-3-(1H-indol-2-yl)prop-2-enoate
CID 23544871
2-[2,2-bis(trifluoromethylsulfonyl)ethenyl]-1H-indole
CID 87352678
2-(2-nitroprop-1-enyl)-1H-indole
CID 140830257
1H-indole-2-carbothioic S-acid
CID 4713092
(2Z,4E)-5-(1H-indol-2-yl)-2-methoxypenta-2,4-dienoic acid
CID 19610387
2-methyl-1H-indole;oxalic acid
CID 161360574
(Z)-3-phenyl-2-sulfanylprop-2-enoic acid
CID 5396334
[(Z)-1-[(2Z)-2-ethylidenehydrazinyl]-2-(1H-indol-2-yl)ethenyl] acetate
CID 134921355
carbamic acid;1H-indol-2-ol
CID 175329326
ethane;1H-indole-2-carboxylic acid
CID 91052830
(Z)-3-(2-chlorophenyl)-2-sulfanylprop-2-enoic acid
CID 708632

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-2-yl)-2-sulfanylprop-2-enoic acid?
The IUPAC name of 3-(1H-indol-2-yl)-2-sulfanylprop-2-enoic acid (CID 73474273) is 3-(1H-indol-2-yl)-2-sulfanylprop-2-enoic acid.
What is the SMILES notation for 3-(1H-indol-2-yl)-2-sulfanylprop-2-enoic acid?
The canonical SMILES for 3-(1H-indol-2-yl)-2-sulfanylprop-2-enoic acid is O=C(O)C(S)=Cc1cc2ccccc2[nH]1.
What is the InChIKey of 3-(1H-indol-2-yl)-2-sulfanylprop-2-enoic acid?
The InChIKey is UMPGARCCUSBLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S/c13-11(14)10(15)6-8-5-7-3-1-2-4-9(7)12-8/h1-6,12,15H,(H,13,14).
What are the key properties of 3-(1H-indol-2-yl)-2-sulfanylprop-2-enoic acid?
3-(1H-indol-2-yl)-2-sulfanylprop-2-enoic acid has a molecular weight of 219.27 g/mol, XLogP of 2.52, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-2-yl)-2-sulfanylprop-2-enoic acid is sourced from PubChem (CID 73474273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).