3,4-dimethyl-1-(5-methylpyrrolidin-3-yl)hexane-2-thiol

C13H27NS — CID 167169514

IUPAC3,4-dimethyl-1-(5-methylpyrrolidin-3-yl)hexane-2-thiol
SMILESCCC(C)C(C)C(S)CC1CNC(C)C1
InChIInChI=1S/C13H27NS/c1-5-9(2)11(4)13(15)7-12-6-10(3)14-8-12/h9-15H,5-8H2,1-4H3
InChIKeyLMPMSDOTOJTYJF-UHFFFAOYSA-N
MW229.43 g/mol
LogP3.36
Rot. Bonds5

About 3,4-dimethyl-1-(5-methylpyrrolidin-3-yl)hexane-2-thiol

3,4-dimethyl-1-(5-methylpyrrolidin-3-yl)hexane-2-thiol (PubChem CID 167169514) has the molecular formula C13H27NS and a molecular weight of 229.43 g/mol. Its IUPAC name is 3,4-dimethyl-1-(5-methylpyrrolidin-3-yl)hexane-2-thiol.

Molecular Properties

Compound Name3,4-dimethyl-1-(5-methylpyrrolidin-3-yl)hexane-2-thiol
PubChem CID167169514
Molecular FormulaC13H27NS
Molecular Weight229.43 g/mol
Exact Mass229.19
IUPAC Name3,4-dimethyl-1-(5-methylpyrrolidin-3-yl)hexane-2-thiol
SMILESCCC(C)C(C)C(S)CC1CNC(C)C1
InChIInChI=1S/C13H27NS/c1-5-9(2)11(4)13(15)7-12-6-10(3)14-8-12/h9-15H,5-8H2,1-4H3
InChIKeyLMPMSDOTOJTYJF-UHFFFAOYSA-N
XLogP3.36
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.43
LogP ≤ 53.36
H-Bond Donors ≤ 52
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 3,4-dimethyl-1-(5-methylpyrrolidin-3-yl)hexane-2-thiol?
The IUPAC name of 3,4-dimethyl-1-(5-methylpyrrolidin-3-yl)hexane-2-thiol (CID 167169514) is 3,4-dimethyl-1-(5-methylpyrrolidin-3-yl)hexane-2-thiol.
What is the SMILES notation for 3,4-dimethyl-1-(5-methylpyrrolidin-3-yl)hexane-2-thiol?
The canonical SMILES for 3,4-dimethyl-1-(5-methylpyrrolidin-3-yl)hexane-2-thiol is CCC(C)C(C)C(S)CC1CNC(C)C1.
What is the InChIKey of 3,4-dimethyl-1-(5-methylpyrrolidin-3-yl)hexane-2-thiol?
The InChIKey is LMPMSDOTOJTYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NS/c1-5-9(2)11(4)13(15)7-12-6-10(3)14-8-12/h9-15H,5-8H2,1-4H3.
What are the key properties of 3,4-dimethyl-1-(5-methylpyrrolidin-3-yl)hexane-2-thiol?
3,4-dimethyl-1-(5-methylpyrrolidin-3-yl)hexane-2-thiol has a molecular weight of 229.43 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-(5-methylpyrrolidin-3-yl)hexane-2-thiol is sourced from PubChem (CID 167169514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).