1-(1-methylindol-3-yl)-3-sulfanylpropane-1,2-diol

C12H15NO2S — CID 170821284

IUPAC1-(1-methylindol-3-yl)-3-sulfanylpropane-1,2-diol
SMILESCn1cc(C(O)C(O)CS)c2ccccc21
InChIInChI=1S/C12H15NO2S/c1-13-6-9(12(15)11(14)7-16)8-4-2-3-5-10(8)13/h2-6,11-12,14-16H,7H2,1H3
InChIKeyQWERCOGXGSZEEP-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.50
Rot. Bonds3

About 1-(1-methylindol-3-yl)-3-sulfanylpropane-1,2-diol

1-(1-methylindol-3-yl)-3-sulfanylpropane-1,2-diol (PubChem CID 170821284) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 1-(1-methylindol-3-yl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(1-methylindol-3-yl)-3-sulfanylpropane-1,2-diol
PubChem CID170821284
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name1-(1-methylindol-3-yl)-3-sulfanylpropane-1,2-diol
SMILESCn1cc(C(O)C(O)CS)c2ccccc21
InChIInChI=1S/C12H15NO2S/c1-13-6-9(12(15)11(14)7-16)8-4-2-3-5-10(8)13/h2-6,11-12,14-16H,7H2,1H3
InChIKeyQWERCOGXGSZEEP-UHFFFAOYSA-N
XLogP1.50
TPSA45.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1-methylindol-3-yl)-2-sulfanylethanol
CID 116830001
(1R)-2-amino-1-(1-methylindol-3-yl)ethanol
CID 39238214
2-(dimethylamino)-2-(1-methylindol-3-yl)ethanethiol
CID 116908811
1-methyl-3-propan-2-ylindole
CID 10942942
2-methyl-6,6-bis(1-methylindol-3-yl)hexan-3-ol
CID 102282092
(1S)-3-amino-1-(1-methylindol-3-yl)propan-1-ol
CID 95438673
3-hydroxy-3-(1-methylindol-3-yl)propanoic acid
CID 130117642
benzyl N-[2,3-dihydroxy-3-(1-methylindol-3-yl)propyl]carbamate
CID 171857330
2-amino-1-(1-methylindol-3-yl)ethanethiol
CID 116868623
3-(1-chloroethyl)-1-methylindole
CID 174876256
3-(1-bromoethyl)-1-methylindole
CID 174852068
1-methyl-3-[1-(1-methylindol-3-yl)butyl]indole
CID 22019303

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylindol-3-yl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(1-methylindol-3-yl)-3-sulfanylpropane-1,2-diol (CID 170821284) is 1-(1-methylindol-3-yl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(1-methylindol-3-yl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(1-methylindol-3-yl)-3-sulfanylpropane-1,2-diol is Cn1cc(C(O)C(O)CS)c2ccccc21.
What is the InChIKey of 1-(1-methylindol-3-yl)-3-sulfanylpropane-1,2-diol?
The InChIKey is QWERCOGXGSZEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-13-6-9(12(15)11(14)7-16)8-4-2-3-5-10(8)13/h2-6,11-12,14-16H,7H2,1H3.
What are the key properties of 1-(1-methylindol-3-yl)-3-sulfanylpropane-1,2-diol?
1-(1-methylindol-3-yl)-3-sulfanylpropane-1,2-diol has a molecular weight of 237.32 g/mol, XLogP of 1.50, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylindol-3-yl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170821284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).