1-methylsulfanylpyrrolidine;propane

C8H19NS — CID 142596983

IUPAC1-methylsulfanylpyrrolidine;propane
SMILESCCC.CSN1CCCC1
InChIInChI=1S/C5H11NS.C3H8/c1-7-6-4-2-3-5-6;1-3-2/h2-5H2,1H3;3H2,1-2H3
InChIKeyKXGFHXRMALHUMU-UHFFFAOYSA-N
MW161.31 g/mol
LogP2.78
Rot. Bonds1

About 1-methylsulfanylpyrrolidine;propane

1-methylsulfanylpyrrolidine;propane (PubChem CID 142596983) has the molecular formula C8H19NS and a molecular weight of 161.31 g/mol. Its IUPAC name is 1-methylsulfanylpyrrolidine;propane.

Molecular Properties

Compound Name1-methylsulfanylpyrrolidine;propane
PubChem CID142596983
Molecular FormulaC8H19NS
Molecular Weight161.31 g/mol
Exact Mass161.12
IUPAC Name1-methylsulfanylpyrrolidine;propane
SMILESCCC.CSN1CCCC1
InChIInChI=1S/C5H11NS.C3H8/c1-7-6-4-2-3-5-6;1-3-2/h2-5H2,1H3;3H2,1-2H3
InChIKeyKXGFHXRMALHUMU-UHFFFAOYSA-N
XLogP2.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.31
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-fluoro-1-methylsulfanylpyrrolidine
CID 129168078
(3R)-3-fluoro-1-methylsulfanylpyrrolidine
CID 139353980
3-Fluoro-1-methylsulfanylpyrrolidine
CID 155316052
1-Methylsulfanylpyrrolidine
CID 15113339
1-Tert-butylsulfanylpyrrolidine
CID 145103252
N-butyl-N-methylsulfanylbutan-1-amine
CID 21163221
Bis(dimethylamino)-pyrrolidin-1-ylsulfanium iodide
CID 21557491
Bis(dimethylamino)-pyrrolidin-1-ylsulfanium
CID 21557492
1-Propylsulfanylpyrrolidine
CID 85899412
1-Butylsulfanylpyrrolidine
CID 87497851
2-Pentyl-1,2-thiazolidine
CID 89258598
1-Butyl-1-methylpyrrolidin-1-ium;sulfanide
CID 118089682

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanylpyrrolidine;propane?
The IUPAC name of 1-methylsulfanylpyrrolidine;propane (CID 142596983) is 1-methylsulfanylpyrrolidine;propane.
What is the SMILES notation for 1-methylsulfanylpyrrolidine;propane?
The canonical SMILES for 1-methylsulfanylpyrrolidine;propane is CCC.CSN1CCCC1.
What is the InChIKey of 1-methylsulfanylpyrrolidine;propane?
The InChIKey is KXGFHXRMALHUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NS.C3H8/c1-7-6-4-2-3-5-6;1-3-2/h2-5H2,1H3;3H2,1-2H3.
What are the key properties of 1-methylsulfanylpyrrolidine;propane?
1-methylsulfanylpyrrolidine;propane has a molecular weight of 161.31 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanylpyrrolidine;propane is sourced from PubChem (CID 142596983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).