(E)-4-pyrrolidin-1-ylbut-1-ene-1-thiol

C8H15NS — CID 166904369

IUPAC(E)-4-pyrrolidin-1-ylbut-1-ene-1-thiol
SMILESS/C=C/CCN1CCCC1
InChIInChI=1S/C8H15NS/c10-8-4-3-7-9-5-1-2-6-9/h4,8,10H,1-3,5-7H2/b8-4+
InChIKeyKFJWEUXHOBTDCP-XBXARRHUSA-N
MW157.28 g/mol
LogP1.92
Rot. Bonds3

About (E)-4-pyrrolidin-1-ylbut-1-ene-1-thiol

(E)-4-pyrrolidin-1-ylbut-1-ene-1-thiol (PubChem CID 166904369) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is (E)-4-pyrrolidin-1-ylbut-1-ene-1-thiol.

Molecular Properties

Compound Name(E)-4-pyrrolidin-1-ylbut-1-ene-1-thiol
PubChem CID166904369
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Name(E)-4-pyrrolidin-1-ylbut-1-ene-1-thiol
SMILESS/C=C/CCN1CCCC1
InChIInChI=1S/C8H15NS/c10-8-4-3-7-9-5-1-2-6-9/h4,8,10H,1-3,5-7H2/b8-4+
InChIKeyKFJWEUXHOBTDCP-XBXARRHUSA-N
XLogP1.92
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-But-3-enylpyrrolidine-2,5-dithione
CID 85787972
1-Pyrrolidin-1-ylprop-2-ene-1-thiol
CID 87606252
1-Prop-2-enylpyrrolidine-3-thiol
CID 87670206
(E)-4-pyrrolidin-1-ylbut-3-ene-2-thiol
CID 88415633
4-Pyrrolidin-1-ylbut-3-ene-2-thiol
CID 123174853
1-[(E)-3-methylsulfanylprop-2-enyl]pyrrolidine
CID 156519991
3-[Bis(but-3-enyl)amino]propane-1-thiol
CID 164875589
3-Pyrrolidin-1-ylprop-1-ene-1-thiol
CID 173118601
3-Pyrrolidin-1-ylhexa-1,5-diene-3-thiol
CID 173255696
1-Prop-2-enylpyrrolidine-2-thiol
CID 174312220
1-(Prop-2-enylsulfanylmethyl)pyrrolidine
CID 177980529
4-Pyrrolidin-1-ylbut-2-ene-1-thiol
CID 80018450

Frequently Asked Questions

What is the IUPAC name of (E)-4-pyrrolidin-1-ylbut-1-ene-1-thiol?
The IUPAC name of (E)-4-pyrrolidin-1-ylbut-1-ene-1-thiol (CID 166904369) is (E)-4-pyrrolidin-1-ylbut-1-ene-1-thiol.
What is the SMILES notation for (E)-4-pyrrolidin-1-ylbut-1-ene-1-thiol?
The canonical SMILES for (E)-4-pyrrolidin-1-ylbut-1-ene-1-thiol is S/C=C/CCN1CCCC1.
What is the InChIKey of (E)-4-pyrrolidin-1-ylbut-1-ene-1-thiol?
The InChIKey is KFJWEUXHOBTDCP-XBXARRHUSA-N. The full InChI is InChI=1S/C8H15NS/c10-8-4-3-7-9-5-1-2-6-9/h4,8,10H,1-3,5-7H2/b8-4+.
What are the key properties of (E)-4-pyrrolidin-1-ylbut-1-ene-1-thiol?
(E)-4-pyrrolidin-1-ylbut-1-ene-1-thiol has a molecular weight of 157.28 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-pyrrolidin-1-ylbut-1-ene-1-thiol is sourced from PubChem (CID 166904369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).