2-(2,3-dimethyl-1H-indol-5-yl)ethanethiol

C12H15NS — CID 116996346

IUPAC2-(2,3-dimethyl-1H-indol-5-yl)ethanethiol
SMILESCc1[nH]c2ccc(CCS)cc2c1C
InChIInChI=1S/C12H15NS/c1-8-9(2)13-12-4-3-10(5-6-14)7-11(8)12/h3-4,7,13-14H,5-6H2,1-2H3
InChIKeyQUDBUAWGPWCFFH-UHFFFAOYSA-N
MW205.33 g/mol
LogP3.26
Rot. Bonds2

About 2-(2,3-dimethyl-1H-indol-5-yl)ethanethiol

2-(2,3-dimethyl-1H-indol-5-yl)ethanethiol (PubChem CID 116996346) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is 2-(2,3-dimethyl-1H-indol-5-yl)ethanethiol.

Molecular Properties

Compound Name2-(2,3-dimethyl-1H-indol-5-yl)ethanethiol
PubChem CID116996346
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name2-(2,3-dimethyl-1H-indol-5-yl)ethanethiol
SMILESCc1[nH]c2ccc(CCS)cc2c1C
InChIInChI=1S/C12H15NS/c1-8-9(2)13-12-4-3-10(5-6-14)7-11(8)12/h3-4,7,13-14H,5-6H2,1-2H3
InChIKeyQUDBUAWGPWCFFH-UHFFFAOYSA-N
XLogP3.26
TPSA15.79 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

O-[(2,3-dimethyl-1H-indol-5-yl)methyl]hydroxylamine
CID 117281978
methyl 3-(2,3-dimethyl-1H-indol-5-yl)propanoate
CID 116996350
1-(2,3-dimethyl-1H-indol-5-yl)propan-2-amine
CID 115006304
N-[(2,3-dimethyl-1H-indol-5-yl)methyl-tritioamino]thiohydroxylamine
CID 129175801
N-[(2,3-dimethyl-1H-indol-5-yl)methyl]acetamide
CID 26390650
2,3,5-trimethyl-1H-indole;vanadium
CID 159816698
2-heptyl-6-(2-sulfanylethyl)-1H-quinolin-4-one
CID 156870341
2-(2,3-dimethyl-1H-indol-5-yl)butan-1-ol
CID 116996376
methyl 2-[(2,3-dimethyl-1H-indol-5-yl)methylamino]propanoate
CID 45252183
2,3-dimethyl-1H-indole-5-carbonitrile
CID 15483079
(E)-3-[4-[[2-(2,3-dimethyl-1H-indol-5-yl)ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide;ethane
CID 144858739
ethane;prop-1-ene;2,3,5-trimethyl-1H-indole
CID 143420454

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethyl-1H-indol-5-yl)ethanethiol?
The IUPAC name of 2-(2,3-dimethyl-1H-indol-5-yl)ethanethiol (CID 116996346) is 2-(2,3-dimethyl-1H-indol-5-yl)ethanethiol.
What is the SMILES notation for 2-(2,3-dimethyl-1H-indol-5-yl)ethanethiol?
The canonical SMILES for 2-(2,3-dimethyl-1H-indol-5-yl)ethanethiol is Cc1[nH]c2ccc(CCS)cc2c1C.
What is the InChIKey of 2-(2,3-dimethyl-1H-indol-5-yl)ethanethiol?
The InChIKey is QUDBUAWGPWCFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS/c1-8-9(2)13-12-4-3-10(5-6-14)7-11(8)12/h3-4,7,13-14H,5-6H2,1-2H3.
What are the key properties of 2-(2,3-dimethyl-1H-indol-5-yl)ethanethiol?
2-(2,3-dimethyl-1H-indol-5-yl)ethanethiol has a molecular weight of 205.33 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethyl-1H-indol-5-yl)ethanethiol is sourced from PubChem (CID 116996346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).