2-[(2-methylpyrrolidin-1-yl)methyl]prop-2-ene-1-thiol

C9H17NS — CID 103073201

IUPAC2-[(2-methylpyrrolidin-1-yl)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN1CCCC1C
InChIInChI=1S/C9H17NS/c1-8(7-11)6-10-5-3-4-9(10)2/h9,11H,1,3-7H2,2H3
InChIKeyIAXXCDBFRPQGRF-UHFFFAOYSA-N
MW171.31 g/mol
LogP1.96
Rot. Bonds3

About 2-[(2-methylpyrrolidin-1-yl)methyl]prop-2-ene-1-thiol

2-[(2-methylpyrrolidin-1-yl)methyl]prop-2-ene-1-thiol (PubChem CID 103073201) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 2-[(2-methylpyrrolidin-1-yl)methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[(2-methylpyrrolidin-1-yl)methyl]prop-2-ene-1-thiol
PubChem CID103073201
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name2-[(2-methylpyrrolidin-1-yl)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN1CCCC1C
InChIInChI=1S/C9H17NS/c1-8(7-11)6-10-5-3-4-9(10)2/h9,11H,1,3-7H2,2H3
InChIKeyIAXXCDBFRPQGRF-UHFFFAOYSA-N
XLogP1.96
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 51.96
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpyrrolidin-1-yl)methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[(2-methylpyrrolidin-1-yl)methyl]prop-2-ene-1-thiol (CID 103073201) is 2-[(2-methylpyrrolidin-1-yl)methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[(2-methylpyrrolidin-1-yl)methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[(2-methylpyrrolidin-1-yl)methyl]prop-2-ene-1-thiol is C=C(CS)CN1CCCC1C.
What is the InChIKey of 2-[(2-methylpyrrolidin-1-yl)methyl]prop-2-ene-1-thiol?
The InChIKey is IAXXCDBFRPQGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-8(7-11)6-10-5-3-4-9(10)2/h9,11H,1,3-7H2,2H3.
What are the key properties of 2-[(2-methylpyrrolidin-1-yl)methyl]prop-2-ene-1-thiol?
2-[(2-methylpyrrolidin-1-yl)methyl]prop-2-ene-1-thiol has a molecular weight of 171.31 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpyrrolidin-1-yl)methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).