2-amino-2-[2-(5-octylthiophen-2-yl)ethyl]propane-1,3-diol

C17H31NO2S — CID 10757587

IUPAC2-amino-2-[2-(5-octylthiophen-2-yl)ethyl]propane-1,3-diol
SMILESCCCCCCCCc1ccc(CCC(N)(CO)CO)s1
InChIInChI=1S/C17H31NO2S/c1-2-3-4-5-6-7-8-15-9-10-16(21-15)11-12-17(18,13-19)14-20/h9-10,19-20H,2-8,11-14,18H2,1H3
InChIKeyYQENAZSQOAHBTF-UHFFFAOYSA-N
MW313.51 g/mol
LogP3.27
Rot. Bonds12

About 2-amino-2-[2-(5-octylthiophen-2-yl)ethyl]propane-1,3-diol

2-amino-2-[2-(5-octylthiophen-2-yl)ethyl]propane-1,3-diol (PubChem CID 10757587) has the molecular formula C17H31NO2S and a molecular weight of 313.51 g/mol. Its IUPAC name is 2-amino-2-[2-(5-octylthiophen-2-yl)ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-(5-octylthiophen-2-yl)ethyl]propane-1,3-diol
PubChem CID10757587
Molecular FormulaC17H31NO2S
Molecular Weight313.51 g/mol
Exact Mass313.21
IUPAC Name2-amino-2-[2-(5-octylthiophen-2-yl)ethyl]propane-1,3-diol
SMILESCCCCCCCCc1ccc(CCC(N)(CO)CO)s1
InChIInChI=1S/C17H31NO2S/c1-2-3-4-5-6-7-8-15-9-10-16(21-15)11-12-17(18,13-19)14-20/h9-10,19-20H,2-8,11-14,18H2,1H3
InChIKeyYQENAZSQOAHBTF-UHFFFAOYSA-N
XLogP3.27
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-(5-octylthiophen-2-yl)ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-(5-octylthiophen-2-yl)ethyl]propane-1,3-diol (CID 10757587) is 2-amino-2-[2-(5-octylthiophen-2-yl)ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-(5-octylthiophen-2-yl)ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-(5-octylthiophen-2-yl)ethyl]propane-1,3-diol is CCCCCCCCc1ccc(CCC(N)(CO)CO)s1.
What is the InChIKey of 2-amino-2-[2-(5-octylthiophen-2-yl)ethyl]propane-1,3-diol?
The InChIKey is YQENAZSQOAHBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2S/c1-2-3-4-5-6-7-8-15-9-10-16(21-15)11-12-17(18,13-19)14-20/h9-10,19-20H,2-8,11-14,18H2,1H3.
What are the key properties of 2-amino-2-[2-(5-octylthiophen-2-yl)ethyl]propane-1,3-diol?
2-amino-2-[2-(5-octylthiophen-2-yl)ethyl]propane-1,3-diol has a molecular weight of 313.51 g/mol, XLogP of 3.27, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-(5-octylthiophen-2-yl)ethyl]propane-1,3-diol is sourced from PubChem (CID 10757587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).