1-(1-propan-2-ylindol-4-yl)ethanethiol

C13H17NS — CID 135200256

IUPAC1-(1-propan-2-ylindol-4-yl)ethanethiol
SMILESCC(S)c1cccc2c1ccn2C(C)C
InChIInChI=1S/C13H17NS/c1-9(2)14-8-7-12-11(10(3)15)5-4-6-13(12)14/h4-10,15H,1-3H3
InChIKeyAYJTYHNEGOBIDK-UHFFFAOYSA-N
MW219.35 g/mol
LogP4.21
Rot. Bonds2

About 1-(1-propan-2-ylindol-4-yl)ethanethiol

1-(1-propan-2-ylindol-4-yl)ethanethiol (PubChem CID 135200256) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is 1-(1-propan-2-ylindol-4-yl)ethanethiol.

Molecular Properties

Compound Name1-(1-propan-2-ylindol-4-yl)ethanethiol
PubChem CID135200256
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC Name1-(1-propan-2-ylindol-4-yl)ethanethiol
SMILESCC(S)c1cccc2c1ccn2C(C)C
InChIInChI=1S/C13H17NS/c1-9(2)14-8-7-12-11(10(3)15)5-4-6-13(12)14/h4-10,15H,1-3H3
InChIKeyAYJTYHNEGOBIDK-UHFFFAOYSA-N
XLogP4.21
TPSA4.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(1-propan-2-ylindol-4-yl)ethanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;4-ethyl-1-propan-2-ylindole
CID 176558224
1-propan-2-ylindole-4-carboximidamide
CID 29038159
2-methyl-N-(1-propan-2-ylindol-4-yl)propanamide
CID 71706625
4-isocyano-1-propan-2-yl-6H-indol-6-ide;yttrium
CID 170523122
N-[3-(dimethylamino)propyl]-1-propan-2-ylindole-4-carboxamide
CID 71702177
N-methyl-1-(1-methylindol-4-yl)ethanamine
CID 115106916
1-(1H-indazol-4-yl)ethanethiol
CID 135200375
4-bromo-6-methyl-1-propan-2-ylindole
CID 71274234
1-(1-propan-2-ylindol-7-yl)ethanol
CID 115115001
N-(1H-imidazol-2-yl)-1-propan-2-ylindole-4-carboxamide
CID 71706054
1-(2,3-diaminophenyl)ethanethiol
CID 141372942
5-(2,4-dihydroxyphenyl)-4-(1-propan-2-ylindol-4-yl)-1,2-dihydropyrazole-3-thione
CID 135465344

Frequently Asked Questions

What is the IUPAC name of 1-(1-propan-2-ylindol-4-yl)ethanethiol?
The IUPAC name of 1-(1-propan-2-ylindol-4-yl)ethanethiol (CID 135200256) is 1-(1-propan-2-ylindol-4-yl)ethanethiol.
What is the SMILES notation for 1-(1-propan-2-ylindol-4-yl)ethanethiol?
The canonical SMILES for 1-(1-propan-2-ylindol-4-yl)ethanethiol is CC(S)c1cccc2c1ccn2C(C)C.
What is the InChIKey of 1-(1-propan-2-ylindol-4-yl)ethanethiol?
The InChIKey is AYJTYHNEGOBIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS/c1-9(2)14-8-7-12-11(10(3)15)5-4-6-13(12)14/h4-10,15H,1-3H3.
What are the key properties of 1-(1-propan-2-ylindol-4-yl)ethanethiol?
1-(1-propan-2-ylindol-4-yl)ethanethiol has a molecular weight of 219.35 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-propan-2-ylindol-4-yl)ethanethiol is sourced from PubChem (CID 135200256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).