2-(6-chloro-5-fluoro-1H-indol-2-yl)ethanethiol;propan-2-ol

C13H17ClFNOS — CID 87987630

IUPAC2-(6-chloro-5-fluoro-1H-indol-2-yl)ethanethiol;propan-2-ol
SMILESCC(C)O.Fc1cc2cc(CCS)[nH]c2cc1Cl
InChIInChI=1S/C10H9ClFNS.C3H8O/c11-8-5-10-6(4-9(8)12)3-7(13-10)1-2-14;1-3(2)4/h3-5,13-14H,1-2H2;3-4H,1-2H3
InChIKeyFFGVQNHZZHQXJM-UHFFFAOYSA-N
MW289.80 g/mol
LogP3.82
Rot. Bonds2

About 2-(6-chloro-5-fluoro-1H-indol-2-yl)ethanethiol;propan-2-ol

2-(6-chloro-5-fluoro-1H-indol-2-yl)ethanethiol;propan-2-ol (PubChem CID 87987630) has the molecular formula C13H17ClFNOS and a molecular weight of 289.80 g/mol. Its IUPAC name is 2-(6-chloro-5-fluoro-1H-indol-2-yl)ethanethiol;propan-2-ol.

Molecular Properties

Compound Name2-(6-chloro-5-fluoro-1H-indol-2-yl)ethanethiol;propan-2-ol
PubChem CID87987630
Molecular FormulaC13H17ClFNOS
Molecular Weight289.80 g/mol
Exact Mass289.07
IUPAC Name2-(6-chloro-5-fluoro-1H-indol-2-yl)ethanethiol;propan-2-ol
SMILESCC(C)O.Fc1cc2cc(CCS)[nH]c2cc1Cl
InChIInChI=1S/C10H9ClFNS.C3H8O/c11-8-5-10-6(4-9(8)12)3-7(13-10)1-2-14;1-3(2)4/h3-5,13-14H,1-2H2;3-4H,1-2H3
InChIKeyFFGVQNHZZHQXJM-UHFFFAOYSA-N
XLogP3.82
TPSA36.02 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.80
LogP ≤ 53.82
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-(6-chloro-5-fluoro-1H-indol-2-yl)ethanethiol;propan-2-ol?
The IUPAC name of 2-(6-chloro-5-fluoro-1H-indol-2-yl)ethanethiol;propan-2-ol (CID 87987630) is 2-(6-chloro-5-fluoro-1H-indol-2-yl)ethanethiol;propan-2-ol.
What is the SMILES notation for 2-(6-chloro-5-fluoro-1H-indol-2-yl)ethanethiol;propan-2-ol?
The canonical SMILES for 2-(6-chloro-5-fluoro-1H-indol-2-yl)ethanethiol;propan-2-ol is CC(C)O.Fc1cc2cc(CCS)[nH]c2cc1Cl.
What is the InChIKey of 2-(6-chloro-5-fluoro-1H-indol-2-yl)ethanethiol;propan-2-ol?
The InChIKey is FFGVQNHZZHQXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNS.C3H8O/c11-8-5-10-6(4-9(8)12)3-7(13-10)1-2-14;1-3(2)4/h3-5,13-14H,1-2H2;3-4H,1-2H3.
What are the key properties of 2-(6-chloro-5-fluoro-1H-indol-2-yl)ethanethiol;propan-2-ol?
2-(6-chloro-5-fluoro-1H-indol-2-yl)ethanethiol;propan-2-ol has a molecular weight of 289.80 g/mol, XLogP of 3.82, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-5-fluoro-1H-indol-2-yl)ethanethiol;propan-2-ol is sourced from PubChem (CID 87987630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).