1-(1H-indazol-4-yl)ethanethiol

C9H10N2S — CID 135200375

IUPAC1-(1H-indazol-4-yl)ethanethiol
SMILESCC(S)c1cccc2[nH]ncc12
InChIInChI=1S/C9H10N2S/c1-6(12)7-3-2-4-9-8(7)5-10-11-9/h2-6,12H,1H3,(H,10,11)
InChIKeyYDSKNVNWLCXJOD-UHFFFAOYSA-N
MW178.26 g/mol
LogP2.55
Rot. Bonds1

About 1-(1H-indazol-4-yl)ethanethiol

1-(1H-indazol-4-yl)ethanethiol (PubChem CID 135200375) has the molecular formula C9H10N2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 1-(1H-indazol-4-yl)ethanethiol.

Molecular Properties

Compound Name1-(1H-indazol-4-yl)ethanethiol
PubChem CID135200375
Molecular FormulaC9H10N2S
Molecular Weight178.26 g/mol
Exact Mass178.06
IUPAC Name1-(1H-indazol-4-yl)ethanethiol
SMILESCC(S)c1cccc2[nH]ncc12
InChIInChI=1S/C9H10N2S/c1-6(12)7-3-2-4-9-8(7)5-10-11-9/h2-6,12H,1H3,(H,10,11)
InChIKeyYDSKNVNWLCXJOD-UHFFFAOYSA-N
XLogP2.55
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 52.55
H-Bond Donors ≤ 52
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 1-(1H-indazol-4-yl)ethanethiol?
The IUPAC name of 1-(1H-indazol-4-yl)ethanethiol (CID 135200375) is 1-(1H-indazol-4-yl)ethanethiol.
What is the SMILES notation for 1-(1H-indazol-4-yl)ethanethiol?
The canonical SMILES for 1-(1H-indazol-4-yl)ethanethiol is CC(S)c1cccc2[nH]ncc12.
What is the InChIKey of 1-(1H-indazol-4-yl)ethanethiol?
The InChIKey is YDSKNVNWLCXJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S/c1-6(12)7-3-2-4-9-8(7)5-10-11-9/h2-6,12H,1H3,(H,10,11).
What are the key properties of 1-(1H-indazol-4-yl)ethanethiol?
1-(1H-indazol-4-yl)ethanethiol has a molecular weight of 178.26 g/mol, XLogP of 2.55, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indazol-4-yl)ethanethiol is sourced from PubChem (CID 135200375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).