1-[(Z)-3-methylsulfanylbut-2-enyl]pyrrolidine

C9H17NS — CID 67417898

IUPAC1-[(Z)-3-methylsulfanylbut-2-enyl]pyrrolidine
SMILESCS/C(C)=C\CN1CCCC1
InChIInChI=1S/C9H17NS/c1-9(11-2)5-8-10-6-3-4-7-10/h5H,3-4,6-8H2,1-2H3/b9-5-
InChIKeyYDIXNXADEOIVBB-UITAMQMPSA-N
MW171.31 g/mol
LogP2.35
Rot. Bonds3

About 1-[(Z)-3-methylsulfanylbut-2-enyl]pyrrolidine

1-[(Z)-3-methylsulfanylbut-2-enyl]pyrrolidine (PubChem CID 67417898) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 1-[(Z)-3-methylsulfanylbut-2-enyl]pyrrolidine.

Molecular Properties

Compound Name1-[(Z)-3-methylsulfanylbut-2-enyl]pyrrolidine
PubChem CID67417898
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name1-[(Z)-3-methylsulfanylbut-2-enyl]pyrrolidine
SMILESCS/C(C)=C\CN1CCCC1
InChIInChI=1S/C9H17NS/c1-9(11-2)5-8-10-6-3-4-7-10/h5H,3-4,6-8H2,1-2H3/b9-5-
InChIKeyYDIXNXADEOIVBB-UITAMQMPSA-N
XLogP2.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-3-methylsulfanylbut-2-enyl]pyrrolidine?
The IUPAC name of 1-[(Z)-3-methylsulfanylbut-2-enyl]pyrrolidine (CID 67417898) is 1-[(Z)-3-methylsulfanylbut-2-enyl]pyrrolidine.
What is the SMILES notation for 1-[(Z)-3-methylsulfanylbut-2-enyl]pyrrolidine?
The canonical SMILES for 1-[(Z)-3-methylsulfanylbut-2-enyl]pyrrolidine is CS/C(C)=C\CN1CCCC1.
What is the InChIKey of 1-[(Z)-3-methylsulfanylbut-2-enyl]pyrrolidine?
The InChIKey is YDIXNXADEOIVBB-UITAMQMPSA-N. The full InChI is InChI=1S/C9H17NS/c1-9(11-2)5-8-10-6-3-4-7-10/h5H,3-4,6-8H2,1-2H3/b9-5-.
What are the key properties of 1-[(Z)-3-methylsulfanylbut-2-enyl]pyrrolidine?
1-[(Z)-3-methylsulfanylbut-2-enyl]pyrrolidine has a molecular weight of 171.31 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-3-methylsulfanylbut-2-enyl]pyrrolidine is sourced from PubChem (CID 67417898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).