1-methyl-5-methylsulfanyl-3,4-dihydro-2H-pyrrol-1-ium

C6H12NS+ — CID 12758226

IUPAC1-methyl-5-methylsulfanyl-3,4-dihydro-2H-pyrrol-1-ium
SMILESCSC1=[N+](C)CCC1
InChIInChI=1S/C6H12NS/c1-7-5-3-4-6(7)8-2/h3-5H2,1-2H3/q+1
InChIKeyBHBVZWLRHIKXCC-UHFFFAOYSA-N
MW130.24 g/mol
LogP1.18
Rot. Bonds

About 1-methyl-5-methylsulfanyl-3,4-dihydro-2H-pyrrol-1-ium

1-methyl-5-methylsulfanyl-3,4-dihydro-2H-pyrrol-1-ium (PubChem CID 12758226) has the molecular formula C6H12NS+ and a molecular weight of 130.24 g/mol. Its IUPAC name is 1-methyl-5-methylsulfanyl-3,4-dihydro-2H-pyrrol-1-ium.

Molecular Properties

Compound Name1-methyl-5-methylsulfanyl-3,4-dihydro-2H-pyrrol-1-ium
PubChem CID12758226
Molecular FormulaC6H12NS+
Molecular Weight130.24 g/mol
Exact Mass130.07
IUPAC Name1-methyl-5-methylsulfanyl-3,4-dihydro-2H-pyrrol-1-ium
SMILESCSC1=[N+](C)CCC1
InChIInChI=1S/C6H12NS/c1-7-5-3-4-6(7)8-2/h3-5H2,1-2H3/q+1
InChIKeyBHBVZWLRHIKXCC-UHFFFAOYSA-N
XLogP1.18
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.24
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-methylsulfanyl-3,4-dihydro-2H-pyrrol-1-ium?
The IUPAC name of 1-methyl-5-methylsulfanyl-3,4-dihydro-2H-pyrrol-1-ium (CID 12758226) is 1-methyl-5-methylsulfanyl-3,4-dihydro-2H-pyrrol-1-ium.
What is the SMILES notation for 1-methyl-5-methylsulfanyl-3,4-dihydro-2H-pyrrol-1-ium?
The canonical SMILES for 1-methyl-5-methylsulfanyl-3,4-dihydro-2H-pyrrol-1-ium is CSC1=[N+](C)CCC1.
What is the InChIKey of 1-methyl-5-methylsulfanyl-3,4-dihydro-2H-pyrrol-1-ium?
The InChIKey is BHBVZWLRHIKXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12NS/c1-7-5-3-4-6(7)8-2/h3-5H2,1-2H3/q+1.
What are the key properties of 1-methyl-5-methylsulfanyl-3,4-dihydro-2H-pyrrol-1-ium?
1-methyl-5-methylsulfanyl-3,4-dihydro-2H-pyrrol-1-ium has a molecular weight of 130.24 g/mol, XLogP of 1.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-methylsulfanyl-3,4-dihydro-2H-pyrrol-1-ium is sourced from PubChem (CID 12758226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).