2-amino-3-[4-(2-amino-3-hydroxypropyl)sulfanylbutylsulfanyl]propan-1-ol

C10H24N2O2S2 — CID 3052359

IUPAC2-amino-3-[4-(2-amino-3-hydroxypropyl)sulfanylbutylsulfanyl]propan-1-ol
SMILESNC(CO)CSCCCCSCC(N)CO
InChIInChI=1S/C10H24N2O2S2/c11-9(5-13)7-15-3-1-2-4-16-8-10(12)6-14/h9-10,13-14H,1-8,11-12H2
InChIKeyKNNDOAJUMUGPLL-UHFFFAOYSA-N
MW268.45 g/mol
LogP-0.13
Rot. Bonds11

About 2-amino-3-[4-(2-amino-3-hydroxypropyl)sulfanylbutylsulfanyl]propan-1-ol

2-amino-3-[4-(2-amino-3-hydroxypropyl)sulfanylbutylsulfanyl]propan-1-ol (PubChem CID 3052359) has the molecular formula C10H24N2O2S2 and a molecular weight of 268.45 g/mol. Its IUPAC name is 2-amino-3-[4-(2-amino-3-hydroxypropyl)sulfanylbutylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name2-amino-3-[4-(2-amino-3-hydroxypropyl)sulfanylbutylsulfanyl]propan-1-ol
PubChem CID3052359
Molecular FormulaC10H24N2O2S2
Molecular Weight268.45 g/mol
Exact Mass268.13
IUPAC Name2-amino-3-[4-(2-amino-3-hydroxypropyl)sulfanylbutylsulfanyl]propan-1-ol
SMILESNC(CO)CSCCCCSCC(N)CO
InChIInChI=1S/C10H24N2O2S2/c11-9(5-13)7-15-3-1-2-4-16-8-10(12)6-14/h9-10,13-14H,1-8,11-12H2
InChIKeyKNNDOAJUMUGPLL-UHFFFAOYSA-N
XLogP-0.13
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.45
LogP ≤ 5-0.13
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(2-amino-3-hydroxypropyl)sulfanylbutylsulfanyl]propan-1-ol?
The IUPAC name of 2-amino-3-[4-(2-amino-3-hydroxypropyl)sulfanylbutylsulfanyl]propan-1-ol (CID 3052359) is 2-amino-3-[4-(2-amino-3-hydroxypropyl)sulfanylbutylsulfanyl]propan-1-ol.
What is the SMILES notation for 2-amino-3-[4-(2-amino-3-hydroxypropyl)sulfanylbutylsulfanyl]propan-1-ol?
The canonical SMILES for 2-amino-3-[4-(2-amino-3-hydroxypropyl)sulfanylbutylsulfanyl]propan-1-ol is NC(CO)CSCCCCSCC(N)CO.
What is the InChIKey of 2-amino-3-[4-(2-amino-3-hydroxypropyl)sulfanylbutylsulfanyl]propan-1-ol?
The InChIKey is KNNDOAJUMUGPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H24N2O2S2/c11-9(5-13)7-15-3-1-2-4-16-8-10(12)6-14/h9-10,13-14H,1-8,11-12H2.
What are the key properties of 2-amino-3-[4-(2-amino-3-hydroxypropyl)sulfanylbutylsulfanyl]propan-1-ol?
2-amino-3-[4-(2-amino-3-hydroxypropyl)sulfanylbutylsulfanyl]propan-1-ol has a molecular weight of 268.45 g/mol, XLogP of -0.13, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(2-amino-3-hydroxypropyl)sulfanylbutylsulfanyl]propan-1-ol is sourced from PubChem (CID 3052359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).