1-(2,5-dimethylidene-3-methylsulfanylpyrrolidin-1-yl)ethanethiol

C9H15NS2 — CID 166990910

IUPAC1-(2,5-dimethylidene-3-methylsulfanylpyrrolidin-1-yl)ethanethiol
SMILESC=C1CC(SC)C(=C)N1C(C)S
InChIInChI=1S/C9H15NS2/c1-6-5-9(12-4)7(2)10(6)8(3)11/h8-9,11H,1-2,5H2,3-4H3
InChIKeyOQSXGBPDHZKNTO-UHFFFAOYSA-N
MW201.36 g/mol
LogP2.73
Rot. Bonds2

About 1-(2,5-dimethylidene-3-methylsulfanylpyrrolidin-1-yl)ethanethiol

1-(2,5-dimethylidene-3-methylsulfanylpyrrolidin-1-yl)ethanethiol (PubChem CID 166990910) has the molecular formula C9H15NS2 and a molecular weight of 201.36 g/mol. Its IUPAC name is 1-(2,5-dimethylidene-3-methylsulfanylpyrrolidin-1-yl)ethanethiol.

Molecular Properties

Compound Name1-(2,5-dimethylidene-3-methylsulfanylpyrrolidin-1-yl)ethanethiol
PubChem CID166990910
Molecular FormulaC9H15NS2
Molecular Weight201.36 g/mol
Exact Mass201.06
IUPAC Name1-(2,5-dimethylidene-3-methylsulfanylpyrrolidin-1-yl)ethanethiol
SMILESC=C1CC(SC)C(=C)N1C(C)S
InChIInChI=1S/C9H15NS2/c1-6-5-9(12-4)7(2)10(6)8(3)11/h8-9,11H,1-2,5H2,3-4H3
InChIKeyOQSXGBPDHZKNTO-UHFFFAOYSA-N
XLogP2.73
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.36
LogP ≤ 52.73
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-(2,5-dimethylidene-3-methylsulfanylpyrrolidin-1-yl)ethanethiol?
The IUPAC name of 1-(2,5-dimethylidene-3-methylsulfanylpyrrolidin-1-yl)ethanethiol (CID 166990910) is 1-(2,5-dimethylidene-3-methylsulfanylpyrrolidin-1-yl)ethanethiol.
What is the SMILES notation for 1-(2,5-dimethylidene-3-methylsulfanylpyrrolidin-1-yl)ethanethiol?
The canonical SMILES for 1-(2,5-dimethylidene-3-methylsulfanylpyrrolidin-1-yl)ethanethiol is C=C1CC(SC)C(=C)N1C(C)S.
What is the InChIKey of 1-(2,5-dimethylidene-3-methylsulfanylpyrrolidin-1-yl)ethanethiol?
The InChIKey is OQSXGBPDHZKNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NS2/c1-6-5-9(12-4)7(2)10(6)8(3)11/h8-9,11H,1-2,5H2,3-4H3.
What are the key properties of 1-(2,5-dimethylidene-3-methylsulfanylpyrrolidin-1-yl)ethanethiol?
1-(2,5-dimethylidene-3-methylsulfanylpyrrolidin-1-yl)ethanethiol has a molecular weight of 201.36 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylidene-3-methylsulfanylpyrrolidin-1-yl)ethanethiol is sourced from PubChem (CID 166990910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).