2-(2,3-dihydro-1H-pyrrol-4-yl)ethyl-methyl-methylidene-λ4-sulfane

C8H15NS — CID 163854717

IUPAC2-(2,3-dihydro-1H-pyrrol-4-yl)ethyl-methyl-methylidene-λ4-sulfane
SMILESC=S(C)CCC1=CNCC1
InChIInChI=1S/C8H15NS/c1-10(2)6-4-8-3-5-9-7-8/h7,9H,1,3-6H2,2H3
InChIKeyOXITYMGDBRWSDZ-UHFFFAOYSA-N
MW157.28 g/mol
LogP1.58
Rot. Bonds3

About 2-(2,3-dihydro-1H-pyrrol-4-yl)ethyl-methyl-methylidene-λ4-sulfane

2-(2,3-dihydro-1H-pyrrol-4-yl)ethyl-methyl-methylidene-λ4-sulfane (PubChem CID 163854717) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-pyrrol-4-yl)ethyl-methyl-methylidene-λ4-sulfane.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-pyrrol-4-yl)ethyl-methyl-methylidene-λ4-sulfane
PubChem CID163854717
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Name2-(2,3-dihydro-1H-pyrrol-4-yl)ethyl-methyl-methylidene-λ4-sulfane
SMILESC=S(C)CCC1=CNCC1
InChIInChI=1S/C8H15NS/c1-10(2)6-4-8-3-5-9-7-8/h7,9H,1,3-6H2,2H3
InChIKeyOXITYMGDBRWSDZ-UHFFFAOYSA-N
XLogP1.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 51.58
H-Bond Donors ≤ 51
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-(2,3-dihydro-1H-pyrrol-4-yl)ethyl-methyl-methylidene-λ4-sulfane?
The IUPAC name of 2-(2,3-dihydro-1H-pyrrol-4-yl)ethyl-methyl-methylidene-λ4-sulfane (CID 163854717) is 2-(2,3-dihydro-1H-pyrrol-4-yl)ethyl-methyl-methylidene-λ4-sulfane.
What is the SMILES notation for 2-(2,3-dihydro-1H-pyrrol-4-yl)ethyl-methyl-methylidene-λ4-sulfane?
The canonical SMILES for 2-(2,3-dihydro-1H-pyrrol-4-yl)ethyl-methyl-methylidene-λ4-sulfane is C=S(C)CCC1=CNCC1.
What is the InChIKey of 2-(2,3-dihydro-1H-pyrrol-4-yl)ethyl-methyl-methylidene-λ4-sulfane?
The InChIKey is OXITYMGDBRWSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NS/c1-10(2)6-4-8-3-5-9-7-8/h7,9H,1,3-6H2,2H3.
What are the key properties of 2-(2,3-dihydro-1H-pyrrol-4-yl)ethyl-methyl-methylidene-λ4-sulfane?
2-(2,3-dihydro-1H-pyrrol-4-yl)ethyl-methyl-methylidene-λ4-sulfane has a molecular weight of 157.28 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-pyrrol-4-yl)ethyl-methyl-methylidene-λ4-sulfane is sourced from PubChem (CID 163854717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).