(2S)-3-(1H-indol-3-yl)-2-thionitrosopropanoic acid

C11H10N2O2S — CID 87396106

IUPAC(2S)-3-(1H-indol-3-yl)-2-thionitrosopropanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)N=S
InChIInChI=1S/C11H10N2O2S/c14-11(15)10(13-16)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12H,5H2,(H,14,15)/t10-/m0/s1
InChIKeyNPFAYKVRURYHTM-JTQLQIEISA-N
MW234.28 g/mol
LogP1.89
Rot. Bonds4

About (2S)-3-(1H-indol-3-yl)-2-thionitrosopropanoic acid

(2S)-3-(1H-indol-3-yl)-2-thionitrosopropanoic acid (PubChem CID 87396106) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-thionitrosopropanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-thionitrosopropanoic acid
PubChem CID87396106
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-thionitrosopropanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)N=S
InChIInChI=1S/C11H10N2O2S/c14-11(15)10(13-16)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12H,5H2,(H,14,15)/t10-/m0/s1
InChIKeyNPFAYKVRURYHTM-JTQLQIEISA-N
XLogP1.89
TPSA65.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 87649532
2-(ethylideneamino)-3-(1H-indol-3-yl)propanoic acid
CID 174322974
(2S)-3-(1H-indol-3-yl)-2-(1H-indol-3-ylmethylideneamino)propanoic acid
CID 135407769
(2R)-2-(2,2-dimethylpropylideneamino)-3-(1H-indol-3-yl)propanoic acid
CID 10355890
[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 5460842
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
3-(1H-indol-3-yl)-2-phenylpropanoic acid
CID 71683616
CID 70188356
CID 70188356
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-thionitrosopropanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-thionitrosopropanoic acid (CID 87396106) is (2S)-3-(1H-indol-3-yl)-2-thionitrosopropanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-thionitrosopropanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-thionitrosopropanoic acid is O=C(O)[C@H](Cc1c[nH]c2ccccc12)N=S.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-thionitrosopropanoic acid?
The InChIKey is NPFAYKVRURYHTM-JTQLQIEISA-N. The full InChI is InChI=1S/C11H10N2O2S/c14-11(15)10(13-16)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12H,5H2,(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-thionitrosopropanoic acid?
(2S)-3-(1H-indol-3-yl)-2-thionitrosopropanoic acid has a molecular weight of 234.28 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-thionitrosopropanoic acid is sourced from PubChem (CID 87396106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).