1-methyl-4-(3-methylbut-3-enyl)thian-1-ium

C11H21S+ — CID 20664953

IUPAC1-methyl-4-(3-methylbut-3-enyl)thian-1-ium
SMILESC=C(C)CCC1CC[S+](C)CC1
InChIInChI=1S/C11H21S/c1-10(2)4-5-11-6-8-12(3)9-7-11/h11H,1,4-9H2,2-3H3/q+1
InChIKeyBQBFGZOSUQQEIQ-UHFFFAOYSA-N
MW185.36 g/mol
LogP3.00
Rot. Bonds3

About 1-methyl-4-(3-methylbut-3-enyl)thian-1-ium

1-methyl-4-(3-methylbut-3-enyl)thian-1-ium (PubChem CID 20664953) has the molecular formula C11H21S+ and a molecular weight of 185.36 g/mol. Its IUPAC name is 1-methyl-4-(3-methylbut-3-enyl)thian-1-ium.

Molecular Properties

Compound Name1-methyl-4-(3-methylbut-3-enyl)thian-1-ium
PubChem CID20664953
Molecular FormulaC11H21S+
Molecular Weight185.36 g/mol
Exact Mass185.14
IUPAC Name1-methyl-4-(3-methylbut-3-enyl)thian-1-ium
SMILESC=C(C)CCC1CC[S+](C)CC1
InChIInChI=1S/C11H21S/c1-10(2)4-5-11-6-8-12(3)9-7-11/h11H,1,4-9H2,2-3H3/q+1
InChIKeyBQBFGZOSUQQEIQ-UHFFFAOYSA-N
XLogP3.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.36
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3-methylbut-3-enyl)thian-1-ium?
The IUPAC name of 1-methyl-4-(3-methylbut-3-enyl)thian-1-ium (CID 20664953) is 1-methyl-4-(3-methylbut-3-enyl)thian-1-ium.
What is the SMILES notation for 1-methyl-4-(3-methylbut-3-enyl)thian-1-ium?
The canonical SMILES for 1-methyl-4-(3-methylbut-3-enyl)thian-1-ium is C=C(C)CCC1CC[S+](C)CC1.
What is the InChIKey of 1-methyl-4-(3-methylbut-3-enyl)thian-1-ium?
The InChIKey is BQBFGZOSUQQEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21S/c1-10(2)4-5-11-6-8-12(3)9-7-11/h11H,1,4-9H2,2-3H3/q+1.
What are the key properties of 1-methyl-4-(3-methylbut-3-enyl)thian-1-ium?
1-methyl-4-(3-methylbut-3-enyl)thian-1-ium has a molecular weight of 185.36 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3-methylbut-3-enyl)thian-1-ium is sourced from PubChem (CID 20664953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).