3-(6-amino-4-methylsulfanylindol-1-yl)propane-1,2-diol

C12H16N2O2S — CID 82849601

IUPAC3-(6-amino-4-methylsulfanylindol-1-yl)propane-1,2-diol
SMILESCSc1cc(N)cc2c1ccn2CC(O)CO
InChIInChI=1S/C12H16N2O2S/c1-17-12-5-8(13)4-11-10(12)2-3-14(11)6-9(16)7-15/h2-5,9,15-16H,6-7,13H2,1H3
InChIKeyPEHLIFDQUVVRBC-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.30
Rot. Bonds4

About 3-(6-amino-4-methylsulfanylindol-1-yl)propane-1,2-diol

3-(6-amino-4-methylsulfanylindol-1-yl)propane-1,2-diol (PubChem CID 82849601) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 3-(6-amino-4-methylsulfanylindol-1-yl)propane-1,2-diol.

Molecular Properties

Compound Name3-(6-amino-4-methylsulfanylindol-1-yl)propane-1,2-diol
PubChem CID82849601
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name3-(6-amino-4-methylsulfanylindol-1-yl)propane-1,2-diol
SMILESCSc1cc(N)cc2c1ccn2CC(O)CO
InChIInChI=1S/C12H16N2O2S/c1-17-12-5-8(13)4-11-10(12)2-3-14(11)6-9(16)7-15/h2-5,9,15-16H,6-7,13H2,1H3
InChIKeyPEHLIFDQUVVRBC-UHFFFAOYSA-N
XLogP1.30
TPSA71.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-4-methylsulfanylindol-1-yl)propane-1,2-diol?
The IUPAC name of 3-(6-amino-4-methylsulfanylindol-1-yl)propane-1,2-diol (CID 82849601) is 3-(6-amino-4-methylsulfanylindol-1-yl)propane-1,2-diol.
What is the SMILES notation for 3-(6-amino-4-methylsulfanylindol-1-yl)propane-1,2-diol?
The canonical SMILES for 3-(6-amino-4-methylsulfanylindol-1-yl)propane-1,2-diol is CSc1cc(N)cc2c1ccn2CC(O)CO.
What is the InChIKey of 3-(6-amino-4-methylsulfanylindol-1-yl)propane-1,2-diol?
The InChIKey is PEHLIFDQUVVRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-17-12-5-8(13)4-11-10(12)2-3-14(11)6-9(16)7-15/h2-5,9,15-16H,6-7,13H2,1H3.
What are the key properties of 3-(6-amino-4-methylsulfanylindol-1-yl)propane-1,2-diol?
3-(6-amino-4-methylsulfanylindol-1-yl)propane-1,2-diol has a molecular weight of 252.34 g/mol, XLogP of 1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-4-methylsulfanylindol-1-yl)propane-1,2-diol is sourced from PubChem (CID 82849601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).