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

C10H17NO3S — CID 914020

IUPAC2-(hydroxymethyl)-2-[(5-methylthiophen-2-yl)methylamino]propane-1,3-diol
SMILESCc1ccc(CNC(CO)(CO)CO)s1
InChIInChI=1S/C10H17NO3S/c1-8-2-3-9(15-8)4-11-10(5-12,6-13)7-14/h2-3,11-14H,4-7H2,1H3
InChIKeyOVHDAKMNEWVFOZ-UHFFFAOYSA-N
MW231.32 g/mol
LogP-0.14
Rot. Bonds6

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

2-(hydroxymethyl)-2-[(5-methylthiophen-2-yl)methylamino]propane-1,3-diol (PubChem CID 914020) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-[(5-methylthiophen-2-yl)methylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-[(5-methylthiophen-2-yl)methylamino]propane-1,3-diol
PubChem CID914020
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name2-(hydroxymethyl)-2-[(5-methylthiophen-2-yl)methylamino]propane-1,3-diol
SMILESCc1ccc(CNC(CO)(CO)CO)s1
InChIInChI=1S/C10H17NO3S/c1-8-2-3-9(15-8)4-11-10(5-12,6-13)7-14/h2-3,11-14H,4-7H2,1H3
InChIKeyOVHDAKMNEWVFOZ-UHFFFAOYSA-N
XLogP-0.14
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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

Launch Full Analysis

Related Compounds

2-[(3-Methyl-thiophen-2-ylmethyl)-amino]-butan-1-ol
CID 3156001
1-({2-[(2-Thienylmethyl)amino]ethyl}amino)-2-propanol dihydrochloride
CID 16189374
2-[(2-{[(5-Methyl-2-thienyl)methyl]amino}ethyl)amino]ethanol dihydrochloride
CID 16189723
2-Methyl-2-(thiophen-2-ylmethylamino)propan-1-ol;hydrochloride
CID 16189453
(2-Methoxyethyl)[(thiophen-2-yl)methyl]amine
CID 4719999
2-Methyl-2-{[(3-methylthiophen-2-YL)methyl]amino}propan-1-OL
CID 834041
2-Methyl-2-[(thiophen-2-ylmethyl)amino]propan-1-ol
CID 834070
1-{[(5-Methylthiophen-2-yl)methyl]amino}propan-2-ol
CID 3157956
1-({2-[(Thiophen-2-ylmethyl)amino]ethyl}amino)propan-2-ol
CID 2969976
3-{[1-(5-Methylthiophen-2-yl)ethyl]amino}propan-1-ol
CID 43206579
(2R)-1-{[(5-methylthiophen-2-yl)methyl]amino}propan-2-ol
CID 834206
3-[(3-Methyl-thiophen-2-ylmethyl)-amino]-propan-1-ol
CID 3151939

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-[(5-methylthiophen-2-yl)methylamino]propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-[(5-methylthiophen-2-yl)methylamino]propane-1,3-diol (CID 914020) is 2-(hydroxymethyl)-2-[(5-methylthiophen-2-yl)methylamino]propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-[(5-methylthiophen-2-yl)methylamino]propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-[(5-methylthiophen-2-yl)methylamino]propane-1,3-diol is Cc1ccc(CNC(CO)(CO)CO)s1.
What is the InChIKey of 2-(hydroxymethyl)-2-[(5-methylthiophen-2-yl)methylamino]propane-1,3-diol?
The InChIKey is OVHDAKMNEWVFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-8-2-3-9(15-8)4-11-10(5-12,6-13)7-14/h2-3,11-14H,4-7H2,1H3.
What are the key properties of 2-(hydroxymethyl)-2-[(5-methylthiophen-2-yl)methylamino]propane-1,3-diol?
2-(hydroxymethyl)-2-[(5-methylthiophen-2-yl)methylamino]propane-1,3-diol has a molecular weight of 231.32 g/mol, XLogP of -0.14, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-[(5-methylthiophen-2-yl)methylamino]propane-1,3-diol is sourced from PubChem (CID 914020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).