2-ethoxy-4-[[(3S)-pyrrolidin-3-yl]sulfanylmethyl]pyridine

C12H18N2OS — CID 146287980

IUPAC2-ethoxy-4-[[(3S)-pyrrolidin-3-yl]sulfanylmethyl]pyridine
SMILESCCOc1cc(CS[C@H]2CCNC2)ccn1
InChIInChI=1S/C12H18N2OS/c1-2-15-12-7-10(3-6-14-12)9-16-11-4-5-13-8-11/h3,6-7,11,13H,2,4-5,8-9H2,1H3/t11-/m0/s1
InChIKeyZBIUJZORPCZZCX-NSHDSACASA-N
MW238.36 g/mol
LogP2.08
Rot. Bonds5

About 2-ethoxy-4-[[(3S)-pyrrolidin-3-yl]sulfanylmethyl]pyridine

2-ethoxy-4-[[(3S)-pyrrolidin-3-yl]sulfanylmethyl]pyridine (PubChem CID 146287980) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 2-ethoxy-4-[[(3S)-pyrrolidin-3-yl]sulfanylmethyl]pyridine.

Molecular Properties

Compound Name2-ethoxy-4-[[(3S)-pyrrolidin-3-yl]sulfanylmethyl]pyridine
PubChem CID146287980
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name2-ethoxy-4-[[(3S)-pyrrolidin-3-yl]sulfanylmethyl]pyridine
SMILESCCOc1cc(CS[C@H]2CCNC2)ccn1
InChIInChI=1S/C12H18N2OS/c1-2-15-12-7-10(3-6-14-12)9-16-11-4-5-13-8-11/h3,6-7,11,13H,2,4-5,8-9H2,1H3/t11-/m0/s1
InChIKeyZBIUJZORPCZZCX-NSHDSACASA-N
XLogP2.08
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[[(3S)-pyrrolidin-3-yl]sulfanylmethyl]pyridine?
The IUPAC name of 2-ethoxy-4-[[(3S)-pyrrolidin-3-yl]sulfanylmethyl]pyridine (CID 146287980) is 2-ethoxy-4-[[(3S)-pyrrolidin-3-yl]sulfanylmethyl]pyridine.
What is the SMILES notation for 2-ethoxy-4-[[(3S)-pyrrolidin-3-yl]sulfanylmethyl]pyridine?
The canonical SMILES for 2-ethoxy-4-[[(3S)-pyrrolidin-3-yl]sulfanylmethyl]pyridine is CCOc1cc(CS[C@H]2CCNC2)ccn1.
What is the InChIKey of 2-ethoxy-4-[[(3S)-pyrrolidin-3-yl]sulfanylmethyl]pyridine?
The InChIKey is ZBIUJZORPCZZCX-NSHDSACASA-N. The full InChI is InChI=1S/C12H18N2OS/c1-2-15-12-7-10(3-6-14-12)9-16-11-4-5-13-8-11/h3,6-7,11,13H,2,4-5,8-9H2,1H3/t11-/m0/s1.
What are the key properties of 2-ethoxy-4-[[(3S)-pyrrolidin-3-yl]sulfanylmethyl]pyridine?
2-ethoxy-4-[[(3S)-pyrrolidin-3-yl]sulfanylmethyl]pyridine has a molecular weight of 238.36 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[[(3S)-pyrrolidin-3-yl]sulfanylmethyl]pyridine is sourced from PubChem (CID 146287980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).