2-[(2,2,4-trimethylpyrrolidin-1-yl)methyl]prop-2-ene-1-thiol

C11H21NS — CID 130909021

IUPAC2-[(2,2,4-trimethylpyrrolidin-1-yl)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN1CC(C)CC1(C)C
InChIInChI=1S/C11H21NS/c1-9-5-11(3,4)12(6-9)7-10(2)8-13/h9,13H,2,5-8H2,1,3-4H3
InChIKeyBENJCCBQSMEJSK-UHFFFAOYSA-N
MW199.36 g/mol
LogP2.59
Rot. Bonds3

About 2-[(2,2,4-trimethylpyrrolidin-1-yl)methyl]prop-2-ene-1-thiol

2-[(2,2,4-trimethylpyrrolidin-1-yl)methyl]prop-2-ene-1-thiol (PubChem CID 130909021) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is 2-[(2,2,4-trimethylpyrrolidin-1-yl)methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[(2,2,4-trimethylpyrrolidin-1-yl)methyl]prop-2-ene-1-thiol
PubChem CID130909021
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name2-[(2,2,4-trimethylpyrrolidin-1-yl)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN1CC(C)CC1(C)C
InChIInChI=1S/C11H21NS/c1-9-5-11(3,4)12(6-9)7-10(2)8-13/h9,13H,2,5-8H2,1,3-4H3
InChIKeyBENJCCBQSMEJSK-UHFFFAOYSA-N
XLogP2.59
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 52.59
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

5-methyl-2-[2-(sulfanylmethyl)prop-2-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 103074108
(3S,5R)-5-methyl-1-[2-(sulfanylmethyl)prop-2-enyl]piperidin-3-ol
CID 130802830
6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]hexan-1-ol
CID 97091404
3-(2,2,4-trimethylpyrrolidin-1-yl)propanenitrile
CID 130658926
2,2,4-trimethyl-1-[2-(oxiran-2-yl)ethyl]pyrrolidine
CID 130892841
2-[(4-methylazepan-1-yl)methyl]prop-2-ene-1-thiol
CID 103073173
2-[(3-methylmorpholin-4-yl)methyl]prop-2-ene-1-thiol
CID 103073288
5-[(2,2,4-trimethylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120903534
1,2,2,4,6,6-hexamethylpiperidine;2-methylprop-2-enoic acid
CID 175054219
2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)prop-2-ene-1-thiol
CID 103073490
2-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]prop-2-ene-1-thiol
CID 103073163
4-propyl-1-[2-(sulfanylmethyl)prop-2-enyl]pyrrolidin-2-one
CID 103074087

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2,4-trimethylpyrrolidin-1-yl)methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[(2,2,4-trimethylpyrrolidin-1-yl)methyl]prop-2-ene-1-thiol (CID 130909021) is 2-[(2,2,4-trimethylpyrrolidin-1-yl)methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[(2,2,4-trimethylpyrrolidin-1-yl)methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[(2,2,4-trimethylpyrrolidin-1-yl)methyl]prop-2-ene-1-thiol is C=C(CS)CN1CC(C)CC1(C)C.
What is the InChIKey of 2-[(2,2,4-trimethylpyrrolidin-1-yl)methyl]prop-2-ene-1-thiol?
The InChIKey is BENJCCBQSMEJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS/c1-9-5-11(3,4)12(6-9)7-10(2)8-13/h9,13H,2,5-8H2,1,3-4H3.
What are the key properties of 2-[(2,2,4-trimethylpyrrolidin-1-yl)methyl]prop-2-ene-1-thiol?
2-[(2,2,4-trimethylpyrrolidin-1-yl)methyl]prop-2-ene-1-thiol has a molecular weight of 199.36 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2,4-trimethylpyrrolidin-1-yl)methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 130909021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).