2,2,4,4-tetramethyl-1-methylsulfanyl-3H-pyrrol-1-ium

C9H18NS+ — CID 89313483

IUPAC2,2,4,4-tetramethyl-1-methylsulfanyl-3H-pyrrol-1-ium
SMILESCS[N+]1=CC(C)(C)CC1(C)C
InChIInChI=1S/C9H18NS/c1-8(2)6-9(3,4)10(7-8)11-5/h7H,6H2,1-5H3/q+1
InChIKeyPPQXGKNZCONHKM-UHFFFAOYSA-N
MW172.32 g/mol
LogP2.56
Rot. Bonds1

About 2,2,4,4-tetramethyl-1-methylsulfanyl-3H-pyrrol-1-ium

2,2,4,4-tetramethyl-1-methylsulfanyl-3H-pyrrol-1-ium (PubChem CID 89313483) has the molecular formula C9H18NS+ and a molecular weight of 172.32 g/mol. Its IUPAC name is 2,2,4,4-tetramethyl-1-methylsulfanyl-3H-pyrrol-1-ium.

Molecular Properties

Compound Name2,2,4,4-tetramethyl-1-methylsulfanyl-3H-pyrrol-1-ium
PubChem CID89313483
Molecular FormulaC9H18NS+
Molecular Weight172.32 g/mol
Exact Mass172.12
IUPAC Name2,2,4,4-tetramethyl-1-methylsulfanyl-3H-pyrrol-1-ium
SMILESCS[N+]1=CC(C)(C)CC1(C)C
InChIInChI=1S/C9H18NS/c1-8(2)6-9(3,4)10(7-8)11-5/h7H,6H2,1-5H3/q+1
InChIKeyPPQXGKNZCONHKM-UHFFFAOYSA-N
XLogP2.56
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.32
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetramethyl-1-methylsulfanyl-3H-pyrrol-1-ium?
The IUPAC name of 2,2,4,4-tetramethyl-1-methylsulfanyl-3H-pyrrol-1-ium (CID 89313483) is 2,2,4,4-tetramethyl-1-methylsulfanyl-3H-pyrrol-1-ium.
What is the SMILES notation for 2,2,4,4-tetramethyl-1-methylsulfanyl-3H-pyrrol-1-ium?
The canonical SMILES for 2,2,4,4-tetramethyl-1-methylsulfanyl-3H-pyrrol-1-ium is CS[N+]1=CC(C)(C)CC1(C)C.
What is the InChIKey of 2,2,4,4-tetramethyl-1-methylsulfanyl-3H-pyrrol-1-ium?
The InChIKey is PPQXGKNZCONHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NS/c1-8(2)6-9(3,4)10(7-8)11-5/h7H,6H2,1-5H3/q+1.
What are the key properties of 2,2,4,4-tetramethyl-1-methylsulfanyl-3H-pyrrol-1-ium?
2,2,4,4-tetramethyl-1-methylsulfanyl-3H-pyrrol-1-ium has a molecular weight of 172.32 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetramethyl-1-methylsulfanyl-3H-pyrrol-1-ium is sourced from PubChem (CID 89313483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).