1,2,5-trimethylindole-3-thiol

C11H13NS — CID 142076478

IUPAC1,2,5-trimethylindole-3-thiol
SMILESCc1ccc2c(c1)c(S)c(C)n2C
InChIInChI=1S/C11H13NS/c1-7-4-5-10-9(6-7)11(13)8(2)12(10)3/h4-6,13H,1-3H3
InChIKeyHERDIZFCTCWPEE-UHFFFAOYSA-N
MW191.30 g/mol
LogP3.08
Rot. Bonds

About 1,2,5-trimethylindole-3-thiol

1,2,5-trimethylindole-3-thiol (PubChem CID 142076478) has the molecular formula C11H13NS and a molecular weight of 191.30 g/mol. Its IUPAC name is 1,2,5-trimethylindole-3-thiol.

Molecular Properties

Compound Name1,2,5-trimethylindole-3-thiol
PubChem CID142076478
Molecular FormulaC11H13NS
Molecular Weight191.30 g/mol
Exact Mass191.08
IUPAC Name1,2,5-trimethylindole-3-thiol
SMILESCc1ccc2c(c1)c(S)c(C)n2C
InChIInChI=1S/C11H13NS/c1-7-4-5-10-9(6-7)11(13)8(2)12(10)3/h4-6,13H,1-3H3
InChIKeyHERDIZFCTCWPEE-UHFFFAOYSA-N
XLogP3.08
TPSA4.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethenyl-1,2,5-trimethylindole
CID 89379856
16,20-dimethyl-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene
CID 164939565
2-amino-1,5-dimethylindole-3-carbonitrile
CID 21025755
3-ethenyl-1,2,6-trimethylquinolin-4-one
CID 126606942
N,N-dimethyl-2-(1,2,5-trimethylindol-3-yl)ethanamine
CID 59939722
2-methyl-2-(1,2,5-trimethylindol-3-yl)propan-1-amine
CID 82495217
2-isocyano-6,9-dimethylcarbazole
CID 158421593
1,3,6-trimethylquinazoline-2,4-dione
CID 58376355
N,N-dimethyl-3-(1,2,5-trimethylindol-3-yl)propan-1-amine
CID 170866976
N-ethyl-2-(1,2,5-trimethylindol-3-yl)ethanamine
CID 82495215
3-(1,2,5-trimethylindol-3-yl)propanenitrile
CID 82492674
2-amino-1-(1,2,5-trimethylindol-3-yl)ethanone
CID 82661041

Frequently Asked Questions

What is the IUPAC name of 1,2,5-trimethylindole-3-thiol?
The IUPAC name of 1,2,5-trimethylindole-3-thiol (CID 142076478) is 1,2,5-trimethylindole-3-thiol.
What is the SMILES notation for 1,2,5-trimethylindole-3-thiol?
The canonical SMILES for 1,2,5-trimethylindole-3-thiol is Cc1ccc2c(c1)c(S)c(C)n2C.
What is the InChIKey of 1,2,5-trimethylindole-3-thiol?
The InChIKey is HERDIZFCTCWPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS/c1-7-4-5-10-9(6-7)11(13)8(2)12(10)3/h4-6,13H,1-3H3.
What are the key properties of 1,2,5-trimethylindole-3-thiol?
1,2,5-trimethylindole-3-thiol has a molecular weight of 191.30 g/mol, XLogP of 3.08, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-trimethylindole-3-thiol is sourced from PubChem (CID 142076478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).