1-(3-chloroindazol-1-yl)ethanethiol

C9H9ClN2S — CID 176717185

IUPAC1-(3-chloroindazol-1-yl)ethanethiol
SMILESCC(S)n1nc(Cl)c2ccccc21
InChIInChI=1S/C9H9ClN2S/c1-6(13)12-8-5-3-2-4-7(8)9(10)11-12/h2-6,13H,1H3
InChIKeyZVQIMRHLIOXXIO-UHFFFAOYSA-N
MW212.71 g/mol
LogP3.14
Rot. Bonds1

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

1-(3-chloroindazol-1-yl)ethanethiol (PubChem CID 176717185) has the molecular formula C9H9ClN2S and a molecular weight of 212.71 g/mol. Its IUPAC name is 1-(3-chloroindazol-1-yl)ethanethiol.

Molecular Properties

Compound Name1-(3-chloroindazol-1-yl)ethanethiol
PubChem CID176717185
Molecular FormulaC9H9ClN2S
Molecular Weight212.71 g/mol
Exact Mass212.02
IUPAC Name1-(3-chloroindazol-1-yl)ethanethiol
SMILESCC(S)n1nc(Cl)c2ccccc21
InChIInChI=1S/C9H9ClN2S/c1-6(13)12-8-5-3-2-4-7(8)9(10)11-12/h2-6,13H,1H3
InChIKeyZVQIMRHLIOXXIO-UHFFFAOYSA-N
XLogP3.14
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.71
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylindazol-1-yl)ethanethiol
CID 155129214
3-chloro-1-hydroxyindazole
CID 119091474
3-chloroindazole-1-carboxylic acid
CID 68876462
1-propan-2-ylindazole-3-carbaldehyde
CID 87676732
2-(3-chloroindazol-1-yl)acetaldehyde
CID 89325670
1-methyl-3-(1-nitrosoethyl)indazole
CID 123266859
2-(3-chloro-1-propan-2-ylindazol-5-yl)ethanol
CID 175518808
3-chloro-1-(oxan-2-yl)indazole
CID 66909910
3-chloro-1-[(1-methylazepan-1-ium-1-yl)methyl]indazole
CID 134111890
(E)-but-2-enedioic acid;1-propan-2-ylindazole-3-carboxylic acid
CID 162310578
2-(3-methylindazol-1-yl)-N-propan-2-ylpropanamide
CID 22509793
(NE)-N-[1-(1-propan-2-ylindazol-3-yl)ethylidene]hydroxylamine
CID 135731507

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroindazol-1-yl)ethanethiol?
The IUPAC name of 1-(3-chloroindazol-1-yl)ethanethiol (CID 176717185) is 1-(3-chloroindazol-1-yl)ethanethiol.
What is the SMILES notation for 1-(3-chloroindazol-1-yl)ethanethiol?
The canonical SMILES for 1-(3-chloroindazol-1-yl)ethanethiol is CC(S)n1nc(Cl)c2ccccc21.
What is the InChIKey of 1-(3-chloroindazol-1-yl)ethanethiol?
The InChIKey is ZVQIMRHLIOXXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2S/c1-6(13)12-8-5-3-2-4-7(8)9(10)11-12/h2-6,13H,1H3.
What are the key properties of 1-(3-chloroindazol-1-yl)ethanethiol?
1-(3-chloroindazol-1-yl)ethanethiol has a molecular weight of 212.71 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroindazol-1-yl)ethanethiol is sourced from PubChem (CID 176717185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).