2-[[2-(propan-2-ylamino)-4-pyridinyl]methylsulfanyl]ethanol

C11H18N2OS — CID 115923121

IUPAC2-[[2-(propan-2-ylamino)-4-pyridinyl]methylsulfanyl]ethanol
SMILESCC(C)Nc1cc(CSCCO)ccn1
InChIInChI=1S/C11H18N2OS/c1-9(2)13-11-7-10(3-4-12-11)8-15-6-5-14/h3-4,7,9,14H,5-6,8H2,1-2H3,(H,12,13)
InChIKeyFBFUQFRUNDOOGZ-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.13
Rot. Bonds6

About 2-[[2-(propan-2-ylamino)-4-pyridinyl]methylsulfanyl]ethanol

2-[[2-(propan-2-ylamino)-4-pyridinyl]methylsulfanyl]ethanol (PubChem CID 115923121) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 2-[[2-(propan-2-ylamino)-4-pyridinyl]methylsulfanyl]ethanol.

Molecular Properties

Compound Name2-[[2-(propan-2-ylamino)-4-pyridinyl]methylsulfanyl]ethanol
PubChem CID115923121
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name2-[[2-(propan-2-ylamino)-4-pyridinyl]methylsulfanyl]ethanol
SMILESCC(C)Nc1cc(CSCCO)ccn1
InChIInChI=1S/C11H18N2OS/c1-9(2)13-11-7-10(3-4-12-11)8-15-6-5-14/h3-4,7,9,14H,5-6,8H2,1-2H3,(H,12,13)
InChIKeyFBFUQFRUNDOOGZ-UHFFFAOYSA-N
XLogP2.13
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.13
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-[[2-(propan-2-ylamino)-4-pyridinyl]methylsulfanyl]ethanol?
The IUPAC name of 2-[[2-(propan-2-ylamino)-4-pyridinyl]methylsulfanyl]ethanol (CID 115923121) is 2-[[2-(propan-2-ylamino)-4-pyridinyl]methylsulfanyl]ethanol.
What is the SMILES notation for 2-[[2-(propan-2-ylamino)-4-pyridinyl]methylsulfanyl]ethanol?
The canonical SMILES for 2-[[2-(propan-2-ylamino)-4-pyridinyl]methylsulfanyl]ethanol is CC(C)Nc1cc(CSCCO)ccn1.
What is the InChIKey of 2-[[2-(propan-2-ylamino)-4-pyridinyl]methylsulfanyl]ethanol?
The InChIKey is FBFUQFRUNDOOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-9(2)13-11-7-10(3-4-12-11)8-15-6-5-14/h3-4,7,9,14H,5-6,8H2,1-2H3,(H,12,13).
What are the key properties of 2-[[2-(propan-2-ylamino)-4-pyridinyl]methylsulfanyl]ethanol?
2-[[2-(propan-2-ylamino)-4-pyridinyl]methylsulfanyl]ethanol has a molecular weight of 226.34 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(propan-2-ylamino)-4-pyridinyl]methylsulfanyl]ethanol is sourced from PubChem (CID 115923121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).