2-aminoethanol;1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2-one;sulfane

C16H32N2O3S — CID 66691712

IUPAC2-aminoethanol;1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2-one;sulfane
SMILESCc1cc(CC(C)CC(C)(C)C)n(O)c(=O)c1.NCCO.S
InChIInChI=1S/C14H23NO2.C2H7NO.H2S/c1-10-6-12(15(17)13(16)8-10)7-11(2)9-14(3,4)5;3-1-2-4;/h6,8,11,17H,7,9H2,1-5H3;4H,1-3H2;1H2
InChIKeyRXCPTLAREMEBSE-UHFFFAOYSA-N
MW332.51 g/mol
LogP2.06
Rot. Bonds4

About 2-aminoethanol;1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2-one;sulfane

2-aminoethanol;1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2-one;sulfane (PubChem CID 66691712) has the molecular formula C16H32N2O3S and a molecular weight of 332.51 g/mol. Its IUPAC name is 2-aminoethanol;1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2-one;sulfane.

Molecular Properties

Compound Name2-aminoethanol;1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2-one;sulfane
PubChem CID66691712
Molecular FormulaC16H32N2O3S
Molecular Weight332.51 g/mol
Exact Mass332.21
IUPAC Name2-aminoethanol;1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2-one;sulfane
SMILESCc1cc(CC(C)CC(C)(C)C)n(O)c(=O)c1.NCCO.S
InChIInChI=1S/C14H23NO2.C2H7NO.H2S/c1-10-6-12(15(17)13(16)8-10)7-11(2)9-14(3,4)5;3-1-2-4;/h6,8,11,17H,7,9H2,1-5H3;4H,1-3H2;1H2
InChIKeyRXCPTLAREMEBSE-UHFFFAOYSA-N
XLogP2.06
TPSA88.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2-one;sulfane?
The IUPAC name of 2-aminoethanol;1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2-one;sulfane (CID 66691712) is 2-aminoethanol;1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2-one;sulfane.
What is the SMILES notation for 2-aminoethanol;1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2-one;sulfane?
The canonical SMILES for 2-aminoethanol;1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2-one;sulfane is Cc1cc(CC(C)CC(C)(C)C)n(O)c(=O)c1.NCCO.S.
What is the InChIKey of 2-aminoethanol;1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2-one;sulfane?
The InChIKey is RXCPTLAREMEBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2.C2H7NO.H2S/c1-10-6-12(15(17)13(16)8-10)7-11(2)9-14(3,4)5;3-1-2-4;/h6,8,11,17H,7,9H2,1-5H3;4H,1-3H2;1H2.
What are the key properties of 2-aminoethanol;1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2-one;sulfane?
2-aminoethanol;1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2-one;sulfane has a molecular weight of 332.51 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)pyridin-2-one;sulfane is sourced from PubChem (CID 66691712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).