3-[[4-(ethylamino)-2-pyridinyl]methylsulfanyl]-2-methylpropan-1-ol

C12H20N2OS — CID 79260088

IUPAC3-[[4-(ethylamino)-2-pyridinyl]methylsulfanyl]-2-methylpropan-1-ol
SMILESCCNc1ccnc(CSCC(C)CO)c1
InChIInChI=1S/C12H20N2OS/c1-3-13-11-4-5-14-12(6-11)9-16-8-10(2)7-15/h4-6,10,15H,3,7-9H2,1-2H3,(H,13,14)
InChIKeyQOMVIFAJQCGIIY-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.38
Rot. Bonds7

About 3-[[4-(ethylamino)-2-pyridinyl]methylsulfanyl]-2-methylpropan-1-ol

3-[[4-(ethylamino)-2-pyridinyl]methylsulfanyl]-2-methylpropan-1-ol (PubChem CID 79260088) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 3-[[4-(ethylamino)-2-pyridinyl]methylsulfanyl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[[4-(ethylamino)-2-pyridinyl]methylsulfanyl]-2-methylpropan-1-ol
PubChem CID79260088
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name3-[[4-(ethylamino)-2-pyridinyl]methylsulfanyl]-2-methylpropan-1-ol
SMILESCCNc1ccnc(CSCC(C)CO)c1
InChIInChI=1S/C12H20N2OS/c1-3-13-11-4-5-14-12(6-11)9-16-8-10(2)7-15/h4-6,10,15H,3,7-9H2,1-2H3,(H,13,14)
InChIKeyQOMVIFAJQCGIIY-UHFFFAOYSA-N
XLogP2.38
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(ethylamino)-2-pyridinyl]methylsulfanyl]-2-methylpropan-1-ol?
The IUPAC name of 3-[[4-(ethylamino)-2-pyridinyl]methylsulfanyl]-2-methylpropan-1-ol (CID 79260088) is 3-[[4-(ethylamino)-2-pyridinyl]methylsulfanyl]-2-methylpropan-1-ol.
What is the SMILES notation for 3-[[4-(ethylamino)-2-pyridinyl]methylsulfanyl]-2-methylpropan-1-ol?
The canonical SMILES for 3-[[4-(ethylamino)-2-pyridinyl]methylsulfanyl]-2-methylpropan-1-ol is CCNc1ccnc(CSCC(C)CO)c1.
What is the InChIKey of 3-[[4-(ethylamino)-2-pyridinyl]methylsulfanyl]-2-methylpropan-1-ol?
The InChIKey is QOMVIFAJQCGIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-3-13-11-4-5-14-12(6-11)9-16-8-10(2)7-15/h4-6,10,15H,3,7-9H2,1-2H3,(H,13,14).
What are the key properties of 3-[[4-(ethylamino)-2-pyridinyl]methylsulfanyl]-2-methylpropan-1-ol?
3-[[4-(ethylamino)-2-pyridinyl]methylsulfanyl]-2-methylpropan-1-ol has a molecular weight of 240.37 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(ethylamino)-2-pyridinyl]methylsulfanyl]-2-methylpropan-1-ol is sourced from PubChem (CID 79260088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).