5-[(Z)-hex-1-enyl]sulfanyl-1-methyl-3,4-dihydro-2H-pyrrol-1-ium

C11H20NS+ — CID 134988992

IUPAC5-[(Z)-hex-1-enyl]sulfanyl-1-methyl-3,4-dihydro-2H-pyrrol-1-ium
SMILESCCCC/C=C\SC1=[N+](C)CCC1
InChIInChI=1S/C11H20NS/c1-3-4-5-6-10-13-11-8-7-9-12(11)2/h6,10H,3-5,7-9H2,1-2H3/q+1/b10-6-
InChIKeyAZUAQGQBMRPOCQ-POHAHGRESA-N
MW198.35 g/mol
LogP3.26
Rot. Bonds4

About 5-[(Z)-hex-1-enyl]sulfanyl-1-methyl-3,4-dihydro-2H-pyrrol-1-ium

5-[(Z)-hex-1-enyl]sulfanyl-1-methyl-3,4-dihydro-2H-pyrrol-1-ium (PubChem CID 134988992) has the molecular formula C11H20NS+ and a molecular weight of 198.35 g/mol. Its IUPAC name is 5-[(Z)-hex-1-enyl]sulfanyl-1-methyl-3,4-dihydro-2H-pyrrol-1-ium.

Molecular Properties

Compound Name5-[(Z)-hex-1-enyl]sulfanyl-1-methyl-3,4-dihydro-2H-pyrrol-1-ium
PubChem CID134988992
Molecular FormulaC11H20NS+
Molecular Weight198.35 g/mol
Exact Mass198.13
IUPAC Name5-[(Z)-hex-1-enyl]sulfanyl-1-methyl-3,4-dihydro-2H-pyrrol-1-ium
SMILESCCCC/C=C\SC1=[N+](C)CCC1
InChIInChI=1S/C11H20NS/c1-3-4-5-6-10-13-11-8-7-9-12(11)2/h6,10H,3-5,7-9H2,1-2H3/q+1/b10-6-
InChIKeyAZUAQGQBMRPOCQ-POHAHGRESA-N
XLogP3.26
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-hex-1-enyl]sulfanyl-1-methyl-3,4-dihydro-2H-pyrrol-1-ium?
The IUPAC name of 5-[(Z)-hex-1-enyl]sulfanyl-1-methyl-3,4-dihydro-2H-pyrrol-1-ium (CID 134988992) is 5-[(Z)-hex-1-enyl]sulfanyl-1-methyl-3,4-dihydro-2H-pyrrol-1-ium.
What is the SMILES notation for 5-[(Z)-hex-1-enyl]sulfanyl-1-methyl-3,4-dihydro-2H-pyrrol-1-ium?
The canonical SMILES for 5-[(Z)-hex-1-enyl]sulfanyl-1-methyl-3,4-dihydro-2H-pyrrol-1-ium is CCCC/C=C\SC1=[N+](C)CCC1.
What is the InChIKey of 5-[(Z)-hex-1-enyl]sulfanyl-1-methyl-3,4-dihydro-2H-pyrrol-1-ium?
The InChIKey is AZUAQGQBMRPOCQ-POHAHGRESA-N. The full InChI is InChI=1S/C11H20NS/c1-3-4-5-6-10-13-11-8-7-9-12(11)2/h6,10H,3-5,7-9H2,1-2H3/q+1/b10-6-.
What are the key properties of 5-[(Z)-hex-1-enyl]sulfanyl-1-methyl-3,4-dihydro-2H-pyrrol-1-ium?
5-[(Z)-hex-1-enyl]sulfanyl-1-methyl-3,4-dihydro-2H-pyrrol-1-ium has a molecular weight of 198.35 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-hex-1-enyl]sulfanyl-1-methyl-3,4-dihydro-2H-pyrrol-1-ium is sourced from PubChem (CID 134988992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).