2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-3-methylbutane-1-thiol

C13H28N2S — CID 81469033

IUPAC2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-3-methylbutane-1-thiol
SMILESCC(C)C(CS)CN1CC(C)C(N(C)C)C1
InChIInChI=1S/C13H28N2S/c1-10(2)12(9-16)7-15-6-11(3)13(8-15)14(4)5/h10-13,16H,6-9H2,1-5H3
InChIKeyHSKZQNWRDFOHQZ-UHFFFAOYSA-N
MW244.45 g/mol
LogP2.07
Rot. Bonds5

About 2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-3-methylbutane-1-thiol

2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-3-methylbutane-1-thiol (PubChem CID 81469033) has the molecular formula C13H28N2S and a molecular weight of 244.45 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-3-methylbutane-1-thiol.

Molecular Properties

Compound Name2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-3-methylbutane-1-thiol
PubChem CID81469033
Molecular FormulaC13H28N2S
Molecular Weight244.45 g/mol
Exact Mass244.20
IUPAC Name2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-3-methylbutane-1-thiol
SMILESCC(C)C(CS)CN1CC(C)C(N(C)C)C1
InChIInChI=1S/C13H28N2S/c1-10(2)12(9-16)7-15-6-11(3)13(8-15)14(4)5/h10-13,16H,6-9H2,1-5H3
InChIKeyHSKZQNWRDFOHQZ-UHFFFAOYSA-N
XLogP2.07
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.45
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-3-methylbutane-1-thiol?
The IUPAC name of 2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-3-methylbutane-1-thiol (CID 81469033) is 2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-3-methylbutane-1-thiol.
What is the SMILES notation for 2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-3-methylbutane-1-thiol?
The canonical SMILES for 2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-3-methylbutane-1-thiol is CC(C)C(CS)CN1CC(C)C(N(C)C)C1.
What is the InChIKey of 2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-3-methylbutane-1-thiol?
The InChIKey is HSKZQNWRDFOHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2S/c1-10(2)12(9-16)7-15-6-11(3)13(8-15)14(4)5/h10-13,16H,6-9H2,1-5H3.
What are the key properties of 2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-3-methylbutane-1-thiol?
2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-3-methylbutane-1-thiol has a molecular weight of 244.45 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-3-methylbutane-1-thiol is sourced from PubChem (CID 81469033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).