2-amino-3-[6-(2-amino-3-hydroxypropyl)sulfanylhexylsulfanyl]propan-1-ol

C12H28N2O2S2 — CID 3052360

IUPAC2-amino-3-[6-(2-amino-3-hydroxypropyl)sulfanylhexylsulfanyl]propan-1-ol
SMILESNC(CO)CSCCCCCCSCC(N)CO
InChIInChI=1S/C12H28N2O2S2/c13-11(7-15)9-17-5-3-1-2-4-6-18-10-12(14)8-16/h11-12,15-16H,1-10,13-14H2
InChIKeyQAXOQGIZRWSHSO-UHFFFAOYSA-N
MW296.50 g/mol
LogP0.65
Rot. Bonds13

About 2-amino-3-[6-(2-amino-3-hydroxypropyl)sulfanylhexylsulfanyl]propan-1-ol

2-amino-3-[6-(2-amino-3-hydroxypropyl)sulfanylhexylsulfanyl]propan-1-ol (PubChem CID 3052360) has the molecular formula C12H28N2O2S2 and a molecular weight of 296.50 g/mol. Its IUPAC name is 2-amino-3-[6-(2-amino-3-hydroxypropyl)sulfanylhexylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name2-amino-3-[6-(2-amino-3-hydroxypropyl)sulfanylhexylsulfanyl]propan-1-ol
PubChem CID3052360
Molecular FormulaC12H28N2O2S2
Molecular Weight296.50 g/mol
Exact Mass296.16
IUPAC Name2-amino-3-[6-(2-amino-3-hydroxypropyl)sulfanylhexylsulfanyl]propan-1-ol
SMILESNC(CO)CSCCCCCCSCC(N)CO
InChIInChI=1S/C12H28N2O2S2/c13-11(7-15)9-17-5-3-1-2-4-6-18-10-12(14)8-16/h11-12,15-16H,1-10,13-14H2
InChIKeyQAXOQGIZRWSHSO-UHFFFAOYSA-N
XLogP0.65
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.50
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-propylamine-L-cysteine
CID 23644529
3,3'-(Methylenedisulfanediyl)bis(2-aminopropan-1-ol)
CID 3052358
3,3'-(Butane-1,4-diyldisulfanediyl)bis(2-aminopropan-1-ol)
CID 3052359
1-Propanol, 3,3'-(1,8-octanediylbis(thio))bis(2-amino-
CID 3052361
3,3'-(Decane-1,10-diyldisulfanediyl)bis(2-aminopropan-1-ol)
CID 3052362
4,4'-(Hexane-1,6-diyldisulfanediyl)bis(2-aminobutan-1-ol)
CID 3052363
1-Butanol, 4,4'-(1,8-octanediylbis(thio))bis(2-amino-
CID 3052364
4,4'-(Decane-1,10-diyldisulfanediyl)bis(2-aminobutan-1-ol)
CID 3052365
2-Amino-3-(2-fluoropentylsulfanyl)propan-1-ol
CID 87331184
2-Amino-3-decylsulfanylpropan-1-ol;hydrochloride
CID 24198804
2-Amino-4-[(3-amino-4-hydroxybutyl)sulfanylmethylsulfanyl]butan-1-ol
CID 13051962
2-Amino-4-[2-(3-amino-4-hydroxybutyl)sulfanylethylsulfanyl]butan-1-ol
CID 13051963

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[6-(2-amino-3-hydroxypropyl)sulfanylhexylsulfanyl]propan-1-ol?
The IUPAC name of 2-amino-3-[6-(2-amino-3-hydroxypropyl)sulfanylhexylsulfanyl]propan-1-ol (CID 3052360) is 2-amino-3-[6-(2-amino-3-hydroxypropyl)sulfanylhexylsulfanyl]propan-1-ol.
What is the SMILES notation for 2-amino-3-[6-(2-amino-3-hydroxypropyl)sulfanylhexylsulfanyl]propan-1-ol?
The canonical SMILES for 2-amino-3-[6-(2-amino-3-hydroxypropyl)sulfanylhexylsulfanyl]propan-1-ol is NC(CO)CSCCCCCCSCC(N)CO.
What is the InChIKey of 2-amino-3-[6-(2-amino-3-hydroxypropyl)sulfanylhexylsulfanyl]propan-1-ol?
The InChIKey is QAXOQGIZRWSHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N2O2S2/c13-11(7-15)9-17-5-3-1-2-4-6-18-10-12(14)8-16/h11-12,15-16H,1-10,13-14H2.
What are the key properties of 2-amino-3-[6-(2-amino-3-hydroxypropyl)sulfanylhexylsulfanyl]propan-1-ol?
2-amino-3-[6-(2-amino-3-hydroxypropyl)sulfanylhexylsulfanyl]propan-1-ol has a molecular weight of 296.50 g/mol, XLogP of 0.65, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[6-(2-amino-3-hydroxypropyl)sulfanylhexylsulfanyl]propan-1-ol is sourced from PubChem (CID 3052360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).