1H-indole-2-carbothioic S-acid

C9H7NOS — CID 4713092

IUPAC1H-indole-2-carbothioic S-acid
SMILESO=C(S)c1cc2ccccc2[nH]1
InChIInChI=1S/C9H7NOS/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)
InChIKeyHQDQYBAMOPHEBN-UHFFFAOYSA-N
MW177.23 g/mol
LogP2.24
Rot. Bonds1

About 1H-indole-2-carbothioic S-acid

1H-indole-2-carbothioic S-acid (PubChem CID 4713092) has the molecular formula C9H7NOS and a molecular weight of 177.23 g/mol. Its IUPAC name is 1H-indole-2-carbothioic S-acid.

Molecular Properties

Compound Name1H-indole-2-carbothioic S-acid
PubChem CID4713092
Molecular FormulaC9H7NOS
Molecular Weight177.23 g/mol
Exact Mass177.02
IUPAC Name1H-indole-2-carbothioic S-acid
SMILESO=C(S)c1cc2ccccc2[nH]1
InChIInChI=1S/C9H7NOS/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)
InChIKeyHQDQYBAMOPHEBN-UHFFFAOYSA-N
XLogP2.24
TPSA32.86 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;1H-indole-2-carboxylic acid
CID 91052830
chloro 1H-indole-2-carboxylate
CID 68813525
2,5-bis(1H-indole-2-carbonyl)terephthalic acid
CID 70529357
potassium N-oxido-1H-indole-2-carboxamide
CID 23661896
CID 58100929
CID 58100929
(E)-4-(1H-indol-2-yl)-4-oxobut-2-enoic acid
CID 12618365
2-[2-(1H-indol-2-yl)-1,2-diphenylethenyl]-1H-indole
CID 141243954
cyclobutyl(1H-indol-2-yl)methanone
CID 129170874
cyclohexa-3,5-diene-1,2-dione;1H-indole-2-carboxylic acid
CID 22129260
ethane;ethyl 1H-indole-2-carboxylate
CID 91376411
1-[4-(1H-indole-2-carbonyl)phenyl]ethanone
CID 139733709
N-methyl-N-propan-2-yl-1H-indole-2-carboxamide
CID 43420535

Frequently Asked Questions

What is the IUPAC name of 1H-indole-2-carbothioic S-acid?
The IUPAC name of 1H-indole-2-carbothioic S-acid (CID 4713092) is 1H-indole-2-carbothioic S-acid.
What is the SMILES notation for 1H-indole-2-carbothioic S-acid?
The canonical SMILES for 1H-indole-2-carbothioic S-acid is O=C(S)c1cc2ccccc2[nH]1.
What is the InChIKey of 1H-indole-2-carbothioic S-acid?
The InChIKey is HQDQYBAMOPHEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NOS/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12).
What are the key properties of 1H-indole-2-carbothioic S-acid?
1H-indole-2-carbothioic S-acid has a molecular weight of 177.23 g/mol, XLogP of 2.24, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indole-2-carbothioic S-acid is sourced from PubChem (CID 4713092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).