2-[5-amino-4-(2-hydroxyethylsulfanyl)pentyl]sulfanylethanol

C9H21NO2S2 — CID 19915388

IUPAC2-[5-amino-4-(2-hydroxyethylsulfanyl)pentyl]sulfanylethanol
SMILESNCC(CCCSCCO)SCCO
InChIInChI=1S/C9H21NO2S2/c10-8-9(14-7-4-12)2-1-5-13-6-3-11/h9,11-12H,1-8,10H2
InChIKeyFBJZMCBEEVSEHM-UHFFFAOYSA-N
MW239.41 g/mol
LogP0.54
Rot. Bonds10

About 2-[5-amino-4-(2-hydroxyethylsulfanyl)pentyl]sulfanylethanol

2-[5-amino-4-(2-hydroxyethylsulfanyl)pentyl]sulfanylethanol (PubChem CID 19915388) has the molecular formula C9H21NO2S2 and a molecular weight of 239.41 g/mol. Its IUPAC name is 2-[5-amino-4-(2-hydroxyethylsulfanyl)pentyl]sulfanylethanol.

Molecular Properties

Compound Name2-[5-amino-4-(2-hydroxyethylsulfanyl)pentyl]sulfanylethanol
PubChem CID19915388
Molecular FormulaC9H21NO2S2
Molecular Weight239.41 g/mol
Exact Mass239.10
IUPAC Name2-[5-amino-4-(2-hydroxyethylsulfanyl)pentyl]sulfanylethanol
SMILESNCC(CCCSCCO)SCCO
InChIInChI=1S/C9H21NO2S2/c10-8-9(14-7-4-12)2-1-5-13-6-3-11/h9,11-12H,1-8,10H2
InChIKeyFBJZMCBEEVSEHM-UHFFFAOYSA-N
XLogP0.54
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.41
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[5-amino-4-(2-hydroxyethylsulfanyl)pentyl]sulfanylethanol?
The IUPAC name of 2-[5-amino-4-(2-hydroxyethylsulfanyl)pentyl]sulfanylethanol (CID 19915388) is 2-[5-amino-4-(2-hydroxyethylsulfanyl)pentyl]sulfanylethanol.
What is the SMILES notation for 2-[5-amino-4-(2-hydroxyethylsulfanyl)pentyl]sulfanylethanol?
The canonical SMILES for 2-[5-amino-4-(2-hydroxyethylsulfanyl)pentyl]sulfanylethanol is NCC(CCCSCCO)SCCO.
What is the InChIKey of 2-[5-amino-4-(2-hydroxyethylsulfanyl)pentyl]sulfanylethanol?
The InChIKey is FBJZMCBEEVSEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO2S2/c10-8-9(14-7-4-12)2-1-5-13-6-3-11/h9,11-12H,1-8,10H2.
What are the key properties of 2-[5-amino-4-(2-hydroxyethylsulfanyl)pentyl]sulfanylethanol?
2-[5-amino-4-(2-hydroxyethylsulfanyl)pentyl]sulfanylethanol has a molecular weight of 239.41 g/mol, XLogP of 0.54, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-4-(2-hydroxyethylsulfanyl)pentyl]sulfanylethanol is sourced from PubChem (CID 19915388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).