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

C11H20BF4NS — CID 134988991

IUPAC5-[(Z)-hex-1-enyl]sulfanyl-1-methyl-3,4-dihydro-2H-pyrrol-1-ium tetrafluoroborate
SMILESCCCC/C=C\SC1=[N+](C)CCC1.F[B-](F)(F)F
InChIInChI=1S/C11H20NS.BF4/c1-3-4-5-6-10-13-11-8-7-9-12(11)2;2-1(3,4)5/h6,10H,3-5,7-9H2,1-2H3;/q+1;-1/b10-6-;
InChIKeyQFCJWAFUZURLPF-OTUCAILMSA-N
MW285.16 g/mol
LogP4.56
Rot. Bonds4

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

5-[(Z)-hex-1-enyl]sulfanyl-1-methyl-3,4-dihydro-2H-pyrrol-1-ium tetrafluoroborate (PubChem CID 134988991) has the molecular formula C11H20BF4NS and a molecular weight of 285.16 g/mol. Its IUPAC name is 5-[(Z)-hex-1-enyl]sulfanyl-1-methyl-3,4-dihydro-2H-pyrrol-1-ium tetrafluoroborate.

Molecular Properties

Compound Name5-[(Z)-hex-1-enyl]sulfanyl-1-methyl-3,4-dihydro-2H-pyrrol-1-ium tetrafluoroborate
PubChem CID134988991
Molecular FormulaC11H20BF4NS
Molecular Weight285.16 g/mol
Exact Mass285.13
IUPAC Name5-[(Z)-hex-1-enyl]sulfanyl-1-methyl-3,4-dihydro-2H-pyrrol-1-ium tetrafluoroborate
SMILESCCCC/C=C\SC1=[N+](C)CCC1.F[B-](F)(F)F
InChIInChI=1S/C11H20NS.BF4/c1-3-4-5-6-10-13-11-8-7-9-12(11)2;2-1(3,4)5/h6,10H,3-5,7-9H2,1-2H3;/q+1;-1/b10-6-;
InChIKeyQFCJWAFUZURLPF-OTUCAILMSA-N
XLogP4.56
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.16
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 tetrafluoroborate?
The IUPAC name of 5-[(Z)-hex-1-enyl]sulfanyl-1-methyl-3,4-dihydro-2H-pyrrol-1-ium tetrafluoroborate (CID 134988991) is 5-[(Z)-hex-1-enyl]sulfanyl-1-methyl-3,4-dihydro-2H-pyrrol-1-ium tetrafluoroborate.
What is the SMILES notation for 5-[(Z)-hex-1-enyl]sulfanyl-1-methyl-3,4-dihydro-2H-pyrrol-1-ium tetrafluoroborate?
The canonical SMILES for 5-[(Z)-hex-1-enyl]sulfanyl-1-methyl-3,4-dihydro-2H-pyrrol-1-ium tetrafluoroborate is CCCC/C=C\SC1=[N+](C)CCC1.F[B-](F)(F)F.
What is the InChIKey of 5-[(Z)-hex-1-enyl]sulfanyl-1-methyl-3,4-dihydro-2H-pyrrol-1-ium tetrafluoroborate?
The InChIKey is QFCJWAFUZURLPF-OTUCAILMSA-N. The full InChI is InChI=1S/C11H20NS.BF4/c1-3-4-5-6-10-13-11-8-7-9-12(11)2;2-1(3,4)5/h6,10H,3-5,7-9H2,1-2H3;/q+1;-1/b10-6-;.
What are the key properties of 5-[(Z)-hex-1-enyl]sulfanyl-1-methyl-3,4-dihydro-2H-pyrrol-1-ium tetrafluoroborate?
5-[(Z)-hex-1-enyl]sulfanyl-1-methyl-3,4-dihydro-2H-pyrrol-1-ium tetrafluoroborate has a molecular weight of 285.16 g/mol, XLogP of 4.56, 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 tetrafluoroborate is sourced from PubChem (CID 134988991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).