1-(3-methylindazol-1-yl)ethanethiol

C10H12N2S — CID 155129214

IUPAC1-(3-methylindazol-1-yl)ethanethiol
SMILESCc1nn(C(C)S)c2ccccc12
InChIInChI=1S/C10H12N2S/c1-7-9-5-3-4-6-10(9)12(11-7)8(2)13/h3-6,8,13H,1-2H3
InChIKeyXNZZQDJDKKABES-UHFFFAOYSA-N
MW192.29 g/mol
LogP2.79
Rot. Bonds1

About 1-(3-methylindazol-1-yl)ethanethiol

1-(3-methylindazol-1-yl)ethanethiol (PubChem CID 155129214) has the molecular formula C10H12N2S and a molecular weight of 192.29 g/mol. Its IUPAC name is 1-(3-methylindazol-1-yl)ethanethiol.

Molecular Properties

Compound Name1-(3-methylindazol-1-yl)ethanethiol
PubChem CID155129214
Molecular FormulaC10H12N2S
Molecular Weight192.29 g/mol
Exact Mass192.07
IUPAC Name1-(3-methylindazol-1-yl)ethanethiol
SMILESCc1nn(C(C)S)c2ccccc12
InChIInChI=1S/C10H12N2S/c1-7-9-5-3-4-6-10(9)12(11-7)8(2)13/h3-6,8,13H,1-2H3
InChIKeyXNZZQDJDKKABES-UHFFFAOYSA-N
XLogP2.79
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.29
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-methylindazol-1-yl)ethanethiol?
The IUPAC name of 1-(3-methylindazol-1-yl)ethanethiol (CID 155129214) is 1-(3-methylindazol-1-yl)ethanethiol.
What is the SMILES notation for 1-(3-methylindazol-1-yl)ethanethiol?
The canonical SMILES for 1-(3-methylindazol-1-yl)ethanethiol is Cc1nn(C(C)S)c2ccccc12.
What is the InChIKey of 1-(3-methylindazol-1-yl)ethanethiol?
The InChIKey is XNZZQDJDKKABES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2S/c1-7-9-5-3-4-6-10(9)12(11-7)8(2)13/h3-6,8,13H,1-2H3.
What are the key properties of 1-(3-methylindazol-1-yl)ethanethiol?
1-(3-methylindazol-1-yl)ethanethiol has a molecular weight of 192.29 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylindazol-1-yl)ethanethiol is sourced from PubChem (CID 155129214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).