2,2-dimethyl-1-pyrrolidin-1-ylpropane-1-thione

C9H17NS — CID 10888367

IUPAC2,2-dimethyl-1-pyrrolidin-1-ylpropane-1-thione
SMILESCC(C)(C)C(=S)N1CCCC1
InChIInChI=1S/C9H17NS/c1-9(2,3)8(11)10-6-4-5-7-10/h4-7H2,1-3H3
InChIKeyHUUJLTDOHDDOQZ-UHFFFAOYSA-N
MW171.31 g/mol
LogP2.46
Rot. Bonds

About 2,2-dimethyl-1-pyrrolidin-1-ylpropane-1-thione

2,2-dimethyl-1-pyrrolidin-1-ylpropane-1-thione (PubChem CID 10888367) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 2,2-dimethyl-1-pyrrolidin-1-ylpropane-1-thione.

Molecular Properties

Compound Name2,2-dimethyl-1-pyrrolidin-1-ylpropane-1-thione
PubChem CID10888367
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name2,2-dimethyl-1-pyrrolidin-1-ylpropane-1-thione
SMILESCC(C)(C)C(=S)N1CCCC1
InChIInChI=1S/C9H17NS/c1-9(2,3)8(11)10-6-4-5-7-10/h4-7H2,1-3H3
InChIKeyHUUJLTDOHDDOQZ-UHFFFAOYSA-N
XLogP2.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.46
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 2,2-dimethyl-1-pyrrolidin-1-ylpropane-1-thione?
The IUPAC name of 2,2-dimethyl-1-pyrrolidin-1-ylpropane-1-thione (CID 10888367) is 2,2-dimethyl-1-pyrrolidin-1-ylpropane-1-thione.
What is the SMILES notation for 2,2-dimethyl-1-pyrrolidin-1-ylpropane-1-thione?
The canonical SMILES for 2,2-dimethyl-1-pyrrolidin-1-ylpropane-1-thione is CC(C)(C)C(=S)N1CCCC1.
What is the InChIKey of 2,2-dimethyl-1-pyrrolidin-1-ylpropane-1-thione?
The InChIKey is HUUJLTDOHDDOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-9(2,3)8(11)10-6-4-5-7-10/h4-7H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-pyrrolidin-1-ylpropane-1-thione?
2,2-dimethyl-1-pyrrolidin-1-ylpropane-1-thione has a molecular weight of 171.31 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-pyrrolidin-1-ylpropane-1-thione is sourced from PubChem (CID 10888367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).