(2S)-1-but-1-en-2-yl-2-(1-ethylsulfanylethenyl)pyrrolidine

C12H21NS — CID 166922000

IUPAC(2S)-1-but-1-en-2-yl-2-(1-ethylsulfanylethenyl)pyrrolidine
SMILESC=C(SCC)[C@@H]1CCCN1C(=C)CC
InChIInChI=1S/C12H21NS/c1-5-10(3)13-9-7-8-12(13)11(4)14-6-2/h12H,3-9H2,1-2H3/t12-/m0/s1
InChIKeySHKPPNMUAXNNCL-LBPRGKRZSA-N
MW211.37 g/mol
LogP3.64
Rot. Bonds5

About (2S)-1-but-1-en-2-yl-2-(1-ethylsulfanylethenyl)pyrrolidine

(2S)-1-but-1-en-2-yl-2-(1-ethylsulfanylethenyl)pyrrolidine (PubChem CID 166922000) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is (2S)-1-but-1-en-2-yl-2-(1-ethylsulfanylethenyl)pyrrolidine.

Molecular Properties

Compound Name(2S)-1-but-1-en-2-yl-2-(1-ethylsulfanylethenyl)pyrrolidine
PubChem CID166922000
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Name(2S)-1-but-1-en-2-yl-2-(1-ethylsulfanylethenyl)pyrrolidine
SMILESC=C(SCC)[C@@H]1CCCN1C(=C)CC
InChIInChI=1S/C12H21NS/c1-5-10(3)13-9-7-8-12(13)11(4)14-6-2/h12H,3-9H2,1-2H3/t12-/m0/s1
InChIKeySHKPPNMUAXNNCL-LBPRGKRZSA-N
XLogP3.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-but-1-en-2-yl-2-(1-ethylsulfanylethenyl)pyrrolidine?
The IUPAC name of (2S)-1-but-1-en-2-yl-2-(1-ethylsulfanylethenyl)pyrrolidine (CID 166922000) is (2S)-1-but-1-en-2-yl-2-(1-ethylsulfanylethenyl)pyrrolidine.
What is the SMILES notation for (2S)-1-but-1-en-2-yl-2-(1-ethylsulfanylethenyl)pyrrolidine?
The canonical SMILES for (2S)-1-but-1-en-2-yl-2-(1-ethylsulfanylethenyl)pyrrolidine is C=C(SCC)[C@@H]1CCCN1C(=C)CC.
What is the InChIKey of (2S)-1-but-1-en-2-yl-2-(1-ethylsulfanylethenyl)pyrrolidine?
The InChIKey is SHKPPNMUAXNNCL-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H21NS/c1-5-10(3)13-9-7-8-12(13)11(4)14-6-2/h12H,3-9H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-1-but-1-en-2-yl-2-(1-ethylsulfanylethenyl)pyrrolidine?
(2S)-1-but-1-en-2-yl-2-(1-ethylsulfanylethenyl)pyrrolidine has a molecular weight of 211.37 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-but-1-en-2-yl-2-(1-ethylsulfanylethenyl)pyrrolidine is sourced from PubChem (CID 166922000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).