1-[3-[(dimethylamino)methyl]-3-fluoropyrrolidin-1-yl]ethanethiol

C9H19FN2S — CID 170259008

IUPAC1-[3-[(dimethylamino)methyl]-3-fluoropyrrolidin-1-yl]ethanethiol
SMILESCC(S)N1CCC(F)(CN(C)C)C1
InChIInChI=1S/C9H19FN2S/c1-8(13)12-5-4-9(10,7-12)6-11(2)3/h8,13H,4-7H2,1-3H3
InChIKeyVBUAHOLRLAUWJQ-UHFFFAOYSA-N
MW206.33 g/mol
LogP1.24
Rot. Bonds3

About 1-[3-[(dimethylamino)methyl]-3-fluoropyrrolidin-1-yl]ethanethiol

1-[3-[(dimethylamino)methyl]-3-fluoropyrrolidin-1-yl]ethanethiol (PubChem CID 170259008) has the molecular formula C9H19FN2S and a molecular weight of 206.33 g/mol. Its IUPAC name is 1-[3-[(dimethylamino)methyl]-3-fluoropyrrolidin-1-yl]ethanethiol.

Molecular Properties

Compound Name1-[3-[(dimethylamino)methyl]-3-fluoropyrrolidin-1-yl]ethanethiol
PubChem CID170259008
Molecular FormulaC9H19FN2S
Molecular Weight206.33 g/mol
Exact Mass206.13
IUPAC Name1-[3-[(dimethylamino)methyl]-3-fluoropyrrolidin-1-yl]ethanethiol
SMILESCC(S)N1CCC(F)(CN(C)C)C1
InChIInChI=1S/C9H19FN2S/c1-8(13)12-5-4-9(10,7-12)6-11(2)3/h8,13H,4-7H2,1-3H3
InChIKeyVBUAHOLRLAUWJQ-UHFFFAOYSA-N
XLogP1.24
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 51.24
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 1-[3-[(dimethylamino)methyl]-3-fluoropyrrolidin-1-yl]ethanethiol?
The IUPAC name of 1-[3-[(dimethylamino)methyl]-3-fluoropyrrolidin-1-yl]ethanethiol (CID 170259008) is 1-[3-[(dimethylamino)methyl]-3-fluoropyrrolidin-1-yl]ethanethiol.
What is the SMILES notation for 1-[3-[(dimethylamino)methyl]-3-fluoropyrrolidin-1-yl]ethanethiol?
The canonical SMILES for 1-[3-[(dimethylamino)methyl]-3-fluoropyrrolidin-1-yl]ethanethiol is CC(S)N1CCC(F)(CN(C)C)C1.
What is the InChIKey of 1-[3-[(dimethylamino)methyl]-3-fluoropyrrolidin-1-yl]ethanethiol?
The InChIKey is VBUAHOLRLAUWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19FN2S/c1-8(13)12-5-4-9(10,7-12)6-11(2)3/h8,13H,4-7H2,1-3H3.
What are the key properties of 1-[3-[(dimethylamino)methyl]-3-fluoropyrrolidin-1-yl]ethanethiol?
1-[3-[(dimethylamino)methyl]-3-fluoropyrrolidin-1-yl]ethanethiol has a molecular weight of 206.33 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(dimethylamino)methyl]-3-fluoropyrrolidin-1-yl]ethanethiol is sourced from PubChem (CID 170259008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).