2-(4-sulfanyl-1H-indol-2-yl)acetic acid

C10H9NO2S — CID 70452215

IUPAC2-(4-sulfanyl-1H-indol-2-yl)acetic acid
SMILESO=C(O)Cc1cc2c(S)cccc2[nH]1
InChIInChI=1S/C10H9NO2S/c12-10(13)5-6-4-7-8(11-6)2-1-3-9(7)14/h1-4,11,14H,5H2,(H,12,13)
InChIKeyBSMXKRFSOGKWRT-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.08
Rot. Bonds2

About 2-(4-sulfanyl-1H-indol-2-yl)acetic acid

2-(4-sulfanyl-1H-indol-2-yl)acetic acid (PubChem CID 70452215) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 2-(4-sulfanyl-1H-indol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-sulfanyl-1H-indol-2-yl)acetic acid
PubChem CID70452215
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name2-(4-sulfanyl-1H-indol-2-yl)acetic acid
SMILESO=C(O)Cc1cc2c(S)cccc2[nH]1
InChIInChI=1S/C10H9NO2S/c12-10(13)5-6-4-7-8(11-6)2-1-3-9(7)14/h1-4,11,14H,5H2,(H,12,13)
InChIKeyBSMXKRFSOGKWRT-UHFFFAOYSA-N
XLogP2.08
TPSA53.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-sulfanyl-1H-indol-2-yl)acetic acid?
The IUPAC name of 2-(4-sulfanyl-1H-indol-2-yl)acetic acid (CID 70452215) is 2-(4-sulfanyl-1H-indol-2-yl)acetic acid.
What is the SMILES notation for 2-(4-sulfanyl-1H-indol-2-yl)acetic acid?
The canonical SMILES for 2-(4-sulfanyl-1H-indol-2-yl)acetic acid is O=C(O)Cc1cc2c(S)cccc2[nH]1.
What is the InChIKey of 2-(4-sulfanyl-1H-indol-2-yl)acetic acid?
The InChIKey is BSMXKRFSOGKWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c12-10(13)5-6-4-7-8(11-6)2-1-3-9(7)14/h1-4,11,14H,5H2,(H,12,13).
What are the key properties of 2-(4-sulfanyl-1H-indol-2-yl)acetic acid?
2-(4-sulfanyl-1H-indol-2-yl)acetic acid has a molecular weight of 207.25 g/mol, XLogP of 2.08, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-sulfanyl-1H-indol-2-yl)acetic acid is sourced from PubChem (CID 70452215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).