(1S)-2-(1-ethylthian-1-yl)-1-[(2S)-pyrrolidin-2-yl]ethanol

C13H27NOS — CID 148715634

IUPAC(1S)-2-(1-ethylthian-1-yl)-1-[(2S)-pyrrolidin-2-yl]ethanol
SMILESCCS1(C[C@@H](O)[C@@H]2CCCN2)CCCCC1
InChIInChI=1S/C13H27NOS/c1-2-16(9-4-3-5-10-16)11-13(15)12-7-6-8-14-12/h12-15H,2-11H2,1H3/t12-,13+/m0/s1
InChIKeyNYBBYHMGRAZVAI-QWHCGFSZSA-N
MW245.43 g/mol
LogP2.11
Rot. Bonds4

About (1S)-2-(1-ethylthian-1-yl)-1-[(2S)-pyrrolidin-2-yl]ethanol

(1S)-2-(1-ethylthian-1-yl)-1-[(2S)-pyrrolidin-2-yl]ethanol (PubChem CID 148715634) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is (1S)-2-(1-ethylthian-1-yl)-1-[(2S)-pyrrolidin-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-2-(1-ethylthian-1-yl)-1-[(2S)-pyrrolidin-2-yl]ethanol
PubChem CID148715634
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC Name(1S)-2-(1-ethylthian-1-yl)-1-[(2S)-pyrrolidin-2-yl]ethanol
SMILESCCS1(C[C@@H](O)[C@@H]2CCCN2)CCCCC1
InChIInChI=1S/C13H27NOS/c1-2-16(9-4-3-5-10-16)11-13(15)12-7-6-8-14-12/h12-15H,2-11H2,1H3/t12-,13+/m0/s1
InChIKeyNYBBYHMGRAZVAI-QWHCGFSZSA-N
XLogP2.11
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-(1-ethylthian-1-yl)-1-[(2S)-pyrrolidin-2-yl]ethanol?
The IUPAC name of (1S)-2-(1-ethylthian-1-yl)-1-[(2S)-pyrrolidin-2-yl]ethanol (CID 148715634) is (1S)-2-(1-ethylthian-1-yl)-1-[(2S)-pyrrolidin-2-yl]ethanol.
What is the SMILES notation for (1S)-2-(1-ethylthian-1-yl)-1-[(2S)-pyrrolidin-2-yl]ethanol?
The canonical SMILES for (1S)-2-(1-ethylthian-1-yl)-1-[(2S)-pyrrolidin-2-yl]ethanol is CCS1(C[C@@H](O)[C@@H]2CCCN2)CCCCC1.
What is the InChIKey of (1S)-2-(1-ethylthian-1-yl)-1-[(2S)-pyrrolidin-2-yl]ethanol?
The InChIKey is NYBBYHMGRAZVAI-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H27NOS/c1-2-16(9-4-3-5-10-16)11-13(15)12-7-6-8-14-12/h12-15H,2-11H2,1H3/t12-,13+/m0/s1.
What are the key properties of (1S)-2-(1-ethylthian-1-yl)-1-[(2S)-pyrrolidin-2-yl]ethanol?
(1S)-2-(1-ethylthian-1-yl)-1-[(2S)-pyrrolidin-2-yl]ethanol has a molecular weight of 245.43 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(1-ethylthian-1-yl)-1-[(2S)-pyrrolidin-2-yl]ethanol is sourced from PubChem (CID 148715634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).