3-(2-pyrrolidin-1-ylethyl)thian-3-ol

C11H21NOS — CID 84734951

IUPAC3-(2-pyrrolidin-1-ylethyl)thian-3-ol
SMILESOC1(CCN2CCCC2)CCCSC1
InChIInChI=1S/C11H21NOS/c13-11(4-3-9-14-10-11)5-8-12-6-1-2-7-12/h13H,1-10H2
InChIKeyTXJZCRUKJWQQLL-UHFFFAOYSA-N
MW215.36 g/mol
LogP1.73
Rot. Bonds3

About 3-(2-pyrrolidin-1-ylethyl)thian-3-ol

3-(2-pyrrolidin-1-ylethyl)thian-3-ol (PubChem CID 84734951) has the molecular formula C11H21NOS and a molecular weight of 215.36 g/mol. Its IUPAC name is 3-(2-pyrrolidin-1-ylethyl)thian-3-ol.

Molecular Properties

Compound Name3-(2-pyrrolidin-1-ylethyl)thian-3-ol
PubChem CID84734951
Molecular FormulaC11H21NOS
Molecular Weight215.36 g/mol
Exact Mass215.13
IUPAC Name3-(2-pyrrolidin-1-ylethyl)thian-3-ol
SMILESOC1(CCN2CCCC2)CCCSC1
InChIInChI=1S/C11H21NOS/c13-11(4-3-9-14-10-11)5-8-12-6-1-2-7-12/h13H,1-10H2
InChIKeyTXJZCRUKJWQQLL-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 3-(2-pyrrolidin-1-ylethyl)thian-3-ol?
The IUPAC name of 3-(2-pyrrolidin-1-ylethyl)thian-3-ol (CID 84734951) is 3-(2-pyrrolidin-1-ylethyl)thian-3-ol.
What is the SMILES notation for 3-(2-pyrrolidin-1-ylethyl)thian-3-ol?
The canonical SMILES for 3-(2-pyrrolidin-1-ylethyl)thian-3-ol is OC1(CCN2CCCC2)CCCSC1.
What is the InChIKey of 3-(2-pyrrolidin-1-ylethyl)thian-3-ol?
The InChIKey is TXJZCRUKJWQQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NOS/c13-11(4-3-9-14-10-11)5-8-12-6-1-2-7-12/h13H,1-10H2.
What are the key properties of 3-(2-pyrrolidin-1-ylethyl)thian-3-ol?
3-(2-pyrrolidin-1-ylethyl)thian-3-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 3-(2-pyrrolidin-1-ylethyl)thian-3-ol is sourced from PubChem (CID 84734951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).