4-(2-pyrrolidin-1-ylethyl)thian-4-ol

C11H21NOS — CID 84734949

IUPAC4-(2-pyrrolidin-1-ylethyl)thian-4-ol
SMILESOC1(CCN2CCCC2)CCSCC1
InChIInChI=1S/C11H21NOS/c13-11(4-9-14-10-5-11)3-8-12-6-1-2-7-12/h13H,1-10H2
InChIKeyPJLJTEODFIJDFO-UHFFFAOYSA-N
MW215.36 g/mol
LogP1.73
Rot. Bonds3

About 4-(2-pyrrolidin-1-ylethyl)thian-4-ol

4-(2-pyrrolidin-1-ylethyl)thian-4-ol (PubChem CID 84734949) has the molecular formula C11H21NOS and a molecular weight of 215.36 g/mol. Its IUPAC name is 4-(2-pyrrolidin-1-ylethyl)thian-4-ol.

Molecular Properties

Compound Name4-(2-pyrrolidin-1-ylethyl)thian-4-ol
PubChem CID84734949
Molecular FormulaC11H21NOS
Molecular Weight215.36 g/mol
Exact Mass215.13
IUPAC Name4-(2-pyrrolidin-1-ylethyl)thian-4-ol
SMILESOC1(CCN2CCCC2)CCSCC1
InChIInChI=1S/C11H21NOS/c13-11(4-9-14-10-5-11)3-8-12-6-1-2-7-12/h13H,1-10H2
InChIKeyPJLJTEODFIJDFO-UHFFFAOYSA-N
XLogP1.73
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.36
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-pyrrolidin-1-ylethyl)thian-4-ol?
The IUPAC name of 4-(2-pyrrolidin-1-ylethyl)thian-4-ol (CID 84734949) is 4-(2-pyrrolidin-1-ylethyl)thian-4-ol.
What is the SMILES notation for 4-(2-pyrrolidin-1-ylethyl)thian-4-ol?
The canonical SMILES for 4-(2-pyrrolidin-1-ylethyl)thian-4-ol is OC1(CCN2CCCC2)CCSCC1.
What is the InChIKey of 4-(2-pyrrolidin-1-ylethyl)thian-4-ol?
The InChIKey is PJLJTEODFIJDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NOS/c13-11(4-9-14-10-5-11)3-8-12-6-1-2-7-12/h13H,1-10H2.
What are the key properties of 4-(2-pyrrolidin-1-ylethyl)thian-4-ol?
4-(2-pyrrolidin-1-ylethyl)thian-4-ol has a molecular weight of 215.36 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-pyrrolidin-1-ylethyl)thian-4-ol is sourced from PubChem (CID 84734949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).