1-(2-prop-2-enylpyrrolidin-1-yl)prop-2-ene-1-thiol

C10H17NS — CID 173255695

IUPAC1-(2-prop-2-enylpyrrolidin-1-yl)prop-2-ene-1-thiol
SMILESC=CCC1CCCN1C(S)C=C
InChIInChI=1S/C10H17NS/c1-3-6-9-7-5-8-11(9)10(12)4-2/h3-4,9-10,12H,1-2,5-8H2
InChIKeyPDAMQJIRBFNXJI-UHFFFAOYSA-N
MW183.32 g/mol
LogP2.47
Rot. Bonds4

About 1-(2-prop-2-enylpyrrolidin-1-yl)prop-2-ene-1-thiol

1-(2-prop-2-enylpyrrolidin-1-yl)prop-2-ene-1-thiol (PubChem CID 173255695) has the molecular formula C10H17NS and a molecular weight of 183.32 g/mol. Its IUPAC name is 1-(2-prop-2-enylpyrrolidin-1-yl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name1-(2-prop-2-enylpyrrolidin-1-yl)prop-2-ene-1-thiol
PubChem CID173255695
Molecular FormulaC10H17NS
Molecular Weight183.32 g/mol
Exact Mass183.11
IUPAC Name1-(2-prop-2-enylpyrrolidin-1-yl)prop-2-ene-1-thiol
SMILESC=CCC1CCCN1C(S)C=C
InChIInChI=1S/C10H17NS/c1-3-6-9-7-5-8-11(9)10(12)4-2/h3-4,9-10,12H,1-2,5-8H2
InChIKeyPDAMQJIRBFNXJI-UHFFFAOYSA-N
XLogP2.47
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Diallylpyrrolidine
CID 67695091
(2S)-1,2-bis(prop-2-enyl)pyrrolidine
CID 15760028
(2R)-1,2-bis(prop-2-enyl)pyrrolidine
CID 134905737
1-Methyl-5-prop-1-enylpyrrolidine-3-thiol
CID 59936387
1-But-3-en-2-ylsulfanyl-2-methylpyrrolidine
CID 123856720
2-Methylpropane-2-thiol;1-propan-2-yl-2-prop-1-en-2-ylpyrrolidine
CID 142269125
N,N-dimethyl-2-[2-[(E)-2-methylsulfanylethenyl]pyrrolidin-1-yl]ethanamine
CID 156161392
(E)-2-(1-methylpyrrolidin-2-yl)ethenethiol
CID 164922017
1-(1-Methyl-4-methylidenepyrrolidin-2-yl)ethanethiol
CID 166984302
2-Ethenyl-1-(thietan-3-yl)pyrrolidine
CID 167204667
3-Pyrrolidin-1-ylhexa-1,5-diene-3-thiol
CID 173255696
4-(2-Methylpyrrolidin-1-yl)but-2-ene-1-thiol
CID 80017891

Frequently Asked Questions

What is the IUPAC name of 1-(2-prop-2-enylpyrrolidin-1-yl)prop-2-ene-1-thiol?
The IUPAC name of 1-(2-prop-2-enylpyrrolidin-1-yl)prop-2-ene-1-thiol (CID 173255695) is 1-(2-prop-2-enylpyrrolidin-1-yl)prop-2-ene-1-thiol.
What is the SMILES notation for 1-(2-prop-2-enylpyrrolidin-1-yl)prop-2-ene-1-thiol?
The canonical SMILES for 1-(2-prop-2-enylpyrrolidin-1-yl)prop-2-ene-1-thiol is C=CCC1CCCN1C(S)C=C.
What is the InChIKey of 1-(2-prop-2-enylpyrrolidin-1-yl)prop-2-ene-1-thiol?
The InChIKey is PDAMQJIRBFNXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NS/c1-3-6-9-7-5-8-11(9)10(12)4-2/h3-4,9-10,12H,1-2,5-8H2.
What are the key properties of 1-(2-prop-2-enylpyrrolidin-1-yl)prop-2-ene-1-thiol?
1-(2-prop-2-enylpyrrolidin-1-yl)prop-2-ene-1-thiol has a molecular weight of 183.32 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-prop-2-enylpyrrolidin-1-yl)prop-2-ene-1-thiol is sourced from PubChem (CID 173255695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).