3-amino-3-thiophen-2-ylsulfanylpentane-1,5-diol

C9H15NO2S2 — CID 70498111

IUPAC3-amino-3-thiophen-2-ylsulfanylpentane-1,5-diol
SMILESNC(CCO)(CCO)Sc1cccs1
InChIInChI=1S/C9H15NO2S2/c10-9(3-5-11,4-6-12)14-8-2-1-7-13-8/h1-2,7,11-12H,3-6,10H2
InChIKeyXEFWLAUHULXYCO-UHFFFAOYSA-N
MW233.36 g/mol
LogP1.26
Rot. Bonds6

About 3-amino-3-thiophen-2-ylsulfanylpentane-1,5-diol

3-amino-3-thiophen-2-ylsulfanylpentane-1,5-diol (PubChem CID 70498111) has the molecular formula C9H15NO2S2 and a molecular weight of 233.36 g/mol. Its IUPAC name is 3-amino-3-thiophen-2-ylsulfanylpentane-1,5-diol.

Molecular Properties

Compound Name3-amino-3-thiophen-2-ylsulfanylpentane-1,5-diol
PubChem CID70498111
Molecular FormulaC9H15NO2S2
Molecular Weight233.36 g/mol
Exact Mass233.05
IUPAC Name3-amino-3-thiophen-2-ylsulfanylpentane-1,5-diol
SMILESNC(CCO)(CCO)Sc1cccs1
InChIInChI=1S/C9H15NO2S2/c10-9(3-5-11,4-6-12)14-8-2-1-7-13-8/h1-2,7,11-12H,3-6,10H2
InChIKeyXEFWLAUHULXYCO-UHFFFAOYSA-N
XLogP1.26
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-thiophen-2-ylsulfanylpentane-1,5-diol?
The IUPAC name of 3-amino-3-thiophen-2-ylsulfanylpentane-1,5-diol (CID 70498111) is 3-amino-3-thiophen-2-ylsulfanylpentane-1,5-diol.
What is the SMILES notation for 3-amino-3-thiophen-2-ylsulfanylpentane-1,5-diol?
The canonical SMILES for 3-amino-3-thiophen-2-ylsulfanylpentane-1,5-diol is NC(CCO)(CCO)Sc1cccs1.
What is the InChIKey of 3-amino-3-thiophen-2-ylsulfanylpentane-1,5-diol?
The InChIKey is XEFWLAUHULXYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S2/c10-9(3-5-11,4-6-12)14-8-2-1-7-13-8/h1-2,7,11-12H,3-6,10H2.
What are the key properties of 3-amino-3-thiophen-2-ylsulfanylpentane-1,5-diol?
3-amino-3-thiophen-2-ylsulfanylpentane-1,5-diol has a molecular weight of 233.36 g/mol, XLogP of 1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-thiophen-2-ylsulfanylpentane-1,5-diol is sourced from PubChem (CID 70498111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).