1-pyrrolidin-1-ylpentane-1-thione

C9H17NS — CID 45118449

IUPAC1-pyrrolidin-1-ylpentane-1-thione
SMILESCCCCC(=S)N1CCCC1
InChIInChI=1S/C9H17NS/c1-2-3-6-9(11)10-7-4-5-8-10/h2-8H2,1H3
InChIKeyCPJZMTOJTCOTLE-UHFFFAOYSA-N
MW171.31 g/mol
LogP2.60
Rot. Bonds3

About 1-pyrrolidin-1-ylpentane-1-thione

1-pyrrolidin-1-ylpentane-1-thione (PubChem CID 45118449) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 1-pyrrolidin-1-ylpentane-1-thione.

Molecular Properties

Compound Name1-pyrrolidin-1-ylpentane-1-thione
PubChem CID45118449
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name1-pyrrolidin-1-ylpentane-1-thione
SMILESCCCCC(=S)N1CCCC1
InChIInChI=1S/C9H17NS/c1-2-3-6-9(11)10-7-4-5-8-10/h2-8H2,1H3
InChIKeyCPJZMTOJTCOTLE-UHFFFAOYSA-N
XLogP2.60
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-ylpentane-1-thione?
The IUPAC name of 1-pyrrolidin-1-ylpentane-1-thione (CID 45118449) is 1-pyrrolidin-1-ylpentane-1-thione.
What is the SMILES notation for 1-pyrrolidin-1-ylpentane-1-thione?
The canonical SMILES for 1-pyrrolidin-1-ylpentane-1-thione is CCCCC(=S)N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-ylpentane-1-thione?
The InChIKey is CPJZMTOJTCOTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-2-3-6-9(11)10-7-4-5-8-10/h2-8H2,1H3.
What are the key properties of 1-pyrrolidin-1-ylpentane-1-thione?
1-pyrrolidin-1-ylpentane-1-thione has a molecular weight of 171.31 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-ylpentane-1-thione is sourced from PubChem (CID 45118449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).