2-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylpentan-1-ol

C13H22N2OS — CID 102926705

IUPAC2-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylpentan-1-ol
SMILESCc1cc(C)nc(SCCCC(C)(N)CO)c1
InChIInChI=1S/C13H22N2OS/c1-10-7-11(2)15-12(8-10)17-6-4-5-13(3,14)9-16/h7-8,16H,4-6,9,14H2,1-3H3
InChIKeyISRPOPJINUDOMB-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.28
Rot. Bonds6

About 2-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylpentan-1-ol

2-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylpentan-1-ol (PubChem CID 102926705) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 2-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylpentan-1-ol.

Molecular Properties

Compound Name2-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylpentan-1-ol
PubChem CID102926705
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name2-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylpentan-1-ol
SMILESCc1cc(C)nc(SCCCC(C)(N)CO)c1
InChIInChI=1S/C13H22N2OS/c1-10-7-11(2)15-12(8-10)17-6-4-5-13(3,14)9-16/h7-8,16H,4-6,9,14H2,1-3H3
InChIKeyISRPOPJINUDOMB-UHFFFAOYSA-N
XLogP2.28
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylpentan-1-ol?
The IUPAC name of 2-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylpentan-1-ol (CID 102926705) is 2-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylpentan-1-ol.
What is the SMILES notation for 2-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylpentan-1-ol?
The canonical SMILES for 2-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylpentan-1-ol is Cc1cc(C)nc(SCCCC(C)(N)CO)c1.
What is the InChIKey of 2-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylpentan-1-ol?
The InChIKey is ISRPOPJINUDOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-10-7-11(2)15-12(8-10)17-6-4-5-13(3,14)9-16/h7-8,16H,4-6,9,14H2,1-3H3.
What are the key properties of 2-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylpentan-1-ol?
2-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylpentan-1-ol has a molecular weight of 254.40 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylpentan-1-ol is sourced from PubChem (CID 102926705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).