3-[1-(ethylamino)ethyl]-5,5-dimethylthian-3-ol

C11H23NOS — CID 79946812

IUPAC3-[1-(ethylamino)ethyl]-5,5-dimethylthian-3-ol
SMILESCCNC(C)C1(O)CSCC(C)(C)C1
InChIInChI=1S/C11H23NOS/c1-5-12-9(2)11(13)6-10(3,4)7-14-8-11/h9,12-13H,5-8H2,1-4H3
InChIKeyAFJBEAOYHFGDAA-UHFFFAOYSA-N
MW217.38 g/mol
LogP1.88
Rot. Bonds3

About 3-[1-(ethylamino)ethyl]-5,5-dimethylthian-3-ol

3-[1-(ethylamino)ethyl]-5,5-dimethylthian-3-ol (PubChem CID 79946812) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is 3-[1-(ethylamino)ethyl]-5,5-dimethylthian-3-ol.

Molecular Properties

Compound Name3-[1-(ethylamino)ethyl]-5,5-dimethylthian-3-ol
PubChem CID79946812
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC Name3-[1-(ethylamino)ethyl]-5,5-dimethylthian-3-ol
SMILESCCNC(C)C1(O)CSCC(C)(C)C1
InChIInChI=1S/C11H23NOS/c1-5-12-9(2)11(13)6-10(3,4)7-14-8-11/h9,12-13H,5-8H2,1-4H3
InChIKeyAFJBEAOYHFGDAA-UHFFFAOYSA-N
XLogP1.88
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(ethylamino)ethyl]-5,5-dimethylthian-3-ol?
The IUPAC name of 3-[1-(ethylamino)ethyl]-5,5-dimethylthian-3-ol (CID 79946812) is 3-[1-(ethylamino)ethyl]-5,5-dimethylthian-3-ol.
What is the SMILES notation for 3-[1-(ethylamino)ethyl]-5,5-dimethylthian-3-ol?
The canonical SMILES for 3-[1-(ethylamino)ethyl]-5,5-dimethylthian-3-ol is CCNC(C)C1(O)CSCC(C)(C)C1.
What is the InChIKey of 3-[1-(ethylamino)ethyl]-5,5-dimethylthian-3-ol?
The InChIKey is AFJBEAOYHFGDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS/c1-5-12-9(2)11(13)6-10(3,4)7-14-8-11/h9,12-13H,5-8H2,1-4H3.
What are the key properties of 3-[1-(ethylamino)ethyl]-5,5-dimethylthian-3-ol?
3-[1-(ethylamino)ethyl]-5,5-dimethylthian-3-ol has a molecular weight of 217.38 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(ethylamino)ethyl]-5,5-dimethylthian-3-ol is sourced from PubChem (CID 79946812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).