2-[[2-(1-aminobutylsulfanyl)-1-hydroxyethyl]amino]-4-methylpentan-1-ol

C12H28N2O2S — CID 163559036

IUPAC2-[[2-(1-aminobutylsulfanyl)-1-hydroxyethyl]amino]-4-methylpentan-1-ol
SMILESCCCC(N)SCC(O)NC(CO)CC(C)C
InChIInChI=1S/C12H28N2O2S/c1-4-5-11(13)17-8-12(16)14-10(7-15)6-9(2)3/h9-12,14-16H,4-8,13H2,1-3H3
InChIKeyFPPLPANNTCIONA-UHFFFAOYSA-N
MW264.44 g/mol
LogP1.12
Rot. Bonds10

About 2-[[2-(1-aminobutylsulfanyl)-1-hydroxyethyl]amino]-4-methylpentan-1-ol

2-[[2-(1-aminobutylsulfanyl)-1-hydroxyethyl]amino]-4-methylpentan-1-ol (PubChem CID 163559036) has the molecular formula C12H28N2O2S and a molecular weight of 264.44 g/mol. Its IUPAC name is 2-[[2-(1-aminobutylsulfanyl)-1-hydroxyethyl]amino]-4-methylpentan-1-ol.

Molecular Properties

Compound Name2-[[2-(1-aminobutylsulfanyl)-1-hydroxyethyl]amino]-4-methylpentan-1-ol
PubChem CID163559036
Molecular FormulaC12H28N2O2S
Molecular Weight264.44 g/mol
Exact Mass264.19
IUPAC Name2-[[2-(1-aminobutylsulfanyl)-1-hydroxyethyl]amino]-4-methylpentan-1-ol
SMILESCCCC(N)SCC(O)NC(CO)CC(C)C
InChIInChI=1S/C12H28N2O2S/c1-4-5-11(13)17-8-12(16)14-10(7-15)6-9(2)3/h9-12,14-16H,4-8,13H2,1-3H3
InChIKeyFPPLPANNTCIONA-UHFFFAOYSA-N
XLogP1.12
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.44
LogP ≤ 51.12
H-Bond Donors ≤ 54
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 2-[[2-(1-aminobutylsulfanyl)-1-hydroxyethyl]amino]-4-methylpentan-1-ol?
The IUPAC name of 2-[[2-(1-aminobutylsulfanyl)-1-hydroxyethyl]amino]-4-methylpentan-1-ol (CID 163559036) is 2-[[2-(1-aminobutylsulfanyl)-1-hydroxyethyl]amino]-4-methylpentan-1-ol.
What is the SMILES notation for 2-[[2-(1-aminobutylsulfanyl)-1-hydroxyethyl]amino]-4-methylpentan-1-ol?
The canonical SMILES for 2-[[2-(1-aminobutylsulfanyl)-1-hydroxyethyl]amino]-4-methylpentan-1-ol is CCCC(N)SCC(O)NC(CO)CC(C)C.
What is the InChIKey of 2-[[2-(1-aminobutylsulfanyl)-1-hydroxyethyl]amino]-4-methylpentan-1-ol?
The InChIKey is FPPLPANNTCIONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N2O2S/c1-4-5-11(13)17-8-12(16)14-10(7-15)6-9(2)3/h9-12,14-16H,4-8,13H2,1-3H3.
What are the key properties of 2-[[2-(1-aminobutylsulfanyl)-1-hydroxyethyl]amino]-4-methylpentan-1-ol?
2-[[2-(1-aminobutylsulfanyl)-1-hydroxyethyl]amino]-4-methylpentan-1-ol has a molecular weight of 264.44 g/mol, XLogP of 1.12, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-aminobutylsulfanyl)-1-hydroxyethyl]amino]-4-methylpentan-1-ol is sourced from PubChem (CID 163559036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).