2-(3-methylpyrrolidin-1-yl)prop-2-ene-1-thiol

C8H15NS — CID 137401576

IUPAC2-(3-methylpyrrolidin-1-yl)prop-2-ene-1-thiol
SMILESC=C(CS)N1CCC(C)C1
InChIInChI=1S/C8H15NS/c1-7-3-4-9(5-7)8(2)6-10/h7,10H,2-6H2,1H3
InChIKeyFBTDUNHZXHTJAS-UHFFFAOYSA-N
MW157.28 g/mol
LogP1.77
Rot. Bonds2

About 2-(3-methylpyrrolidin-1-yl)prop-2-ene-1-thiol

2-(3-methylpyrrolidin-1-yl)prop-2-ene-1-thiol (PubChem CID 137401576) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is 2-(3-methylpyrrolidin-1-yl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-(3-methylpyrrolidin-1-yl)prop-2-ene-1-thiol
PubChem CID137401576
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Name2-(3-methylpyrrolidin-1-yl)prop-2-ene-1-thiol
SMILESC=C(CS)N1CCC(C)C1
InChIInChI=1S/C8H15NS/c1-7-3-4-9(5-7)8(2)6-10/h7,10H,2-6H2,1H3
InChIKeyFBTDUNHZXHTJAS-UHFFFAOYSA-N
XLogP1.77
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpyrrolidin-1-yl)prop-2-ene-1-thiol?
The IUPAC name of 2-(3-methylpyrrolidin-1-yl)prop-2-ene-1-thiol (CID 137401576) is 2-(3-methylpyrrolidin-1-yl)prop-2-ene-1-thiol.
What is the SMILES notation for 2-(3-methylpyrrolidin-1-yl)prop-2-ene-1-thiol?
The canonical SMILES for 2-(3-methylpyrrolidin-1-yl)prop-2-ene-1-thiol is C=C(CS)N1CCC(C)C1.
What is the InChIKey of 2-(3-methylpyrrolidin-1-yl)prop-2-ene-1-thiol?
The InChIKey is FBTDUNHZXHTJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NS/c1-7-3-4-9(5-7)8(2)6-10/h7,10H,2-6H2,1H3.
What are the key properties of 2-(3-methylpyrrolidin-1-yl)prop-2-ene-1-thiol?
2-(3-methylpyrrolidin-1-yl)prop-2-ene-1-thiol has a molecular weight of 157.28 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpyrrolidin-1-yl)prop-2-ene-1-thiol is sourced from PubChem (CID 137401576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).