(2S)-3-[(5-methylthiophen-2-yl)methylamino]propane-1,2-diol

C9H15NO2S — CID 62056240

IUPAC(2S)-3-[(5-methylthiophen-2-yl)methylamino]propane-1,2-diol
SMILESCc1ccc(CNC[C@H](O)CO)s1
InChIInChI=1S/C9H15NO2S/c1-7-2-3-9(13-7)5-10-4-8(12)6-11/h2-3,8,10-12H,4-6H2,1H3/t8-/m0/s1
InChIKeyBYTRVYHMIZIAOD-QMMMGPOBSA-N
MW201.29 g/mol
LogP0.50
Rot. Bonds5

About (2S)-3-[(5-methylthiophen-2-yl)methylamino]propane-1,2-diol

(2S)-3-[(5-methylthiophen-2-yl)methylamino]propane-1,2-diol (PubChem CID 62056240) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is (2S)-3-[(5-methylthiophen-2-yl)methylamino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(5-methylthiophen-2-yl)methylamino]propane-1,2-diol
PubChem CID62056240
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Name(2S)-3-[(5-methylthiophen-2-yl)methylamino]propane-1,2-diol
SMILESCc1ccc(CNC[C@H](O)CO)s1
InChIInChI=1S/C9H15NO2S/c1-7-2-3-9(13-7)5-10-4-8(12)6-11/h2-3,8,10-12H,4-6H2,1H3/t8-/m0/s1
InChIKeyBYTRVYHMIZIAOD-QMMMGPOBSA-N
XLogP0.50
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-3-[(5-methylthiophen-2-yl)methylamino]propane-1,2-diol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(5-methylthiophen-2-yl)methylamino]propane-1,2-diol?
The IUPAC name of (2S)-3-[(5-methylthiophen-2-yl)methylamino]propane-1,2-diol (CID 62056240) is (2S)-3-[(5-methylthiophen-2-yl)methylamino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(5-methylthiophen-2-yl)methylamino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(5-methylthiophen-2-yl)methylamino]propane-1,2-diol is Cc1ccc(CNC[C@H](O)CO)s1.
What is the InChIKey of (2S)-3-[(5-methylthiophen-2-yl)methylamino]propane-1,2-diol?
The InChIKey is BYTRVYHMIZIAOD-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15NO2S/c1-7-2-3-9(13-7)5-10-4-8(12)6-11/h2-3,8,10-12H,4-6H2,1H3/t8-/m0/s1.
What are the key properties of (2S)-3-[(5-methylthiophen-2-yl)methylamino]propane-1,2-diol?
(2S)-3-[(5-methylthiophen-2-yl)methylamino]propane-1,2-diol has a molecular weight of 201.29 g/mol, XLogP of 0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(5-methylthiophen-2-yl)methylamino]propane-1,2-diol is sourced from PubChem (CID 62056240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).