1,3-dimethylthiophen-1-ium

C6H9S+ — CID 138976343

IUPAC1,3-dimethylthiophen-1-ium
SMILESCc1cc[s+](C)c1
InChIInChI=1S/C6H9S/c1-6-3-4-7(2)5-6/h3-5H,1-2H3/q+1
InChIKeyAIVSKVLOFWMMQY-UHFFFAOYSA-N
MW113.20 g/mol
LogP2.28
Rot. Bonds

About 1,3-dimethylthiophen-1-ium

1,3-dimethylthiophen-1-ium (PubChem CID 138976343) has the molecular formula C6H9S+ and a molecular weight of 113.20 g/mol. Its IUPAC name is 1,3-dimethylthiophen-1-ium.

Molecular Properties

Compound Name1,3-dimethylthiophen-1-ium
PubChem CID138976343
Molecular FormulaC6H9S+
Molecular Weight113.20 g/mol
Exact Mass113.04
IUPAC Name1,3-dimethylthiophen-1-ium
SMILESCc1cc[s+](C)c1
InChIInChI=1S/C6H9S/c1-6-3-4-7(2)5-6/h3-5H,1-2H3/q+1
InChIKeyAIVSKVLOFWMMQY-UHFFFAOYSA-N
XLogP2.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.20
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(Methylthio)-1-butene, (1E)-
CID 5368103
1-Buten-1-yl methyl sulfide
CID 519416
3-Methyl-2-thienylzinc bromide solution
CID 3451124
Magnesium bromide 3-methylthiophen-2-ide (1/1/1)
CID 13404730
(1Z)-1-(Ethylthio)-3-methyl-1,3-butadiene
CID 13115305
1-(Methylthio)-1-butene, (1Z)-
CID 5368102
1,3-Butadiene, 1-(ethylthio)-3-methyl-
CID 5369202
(1Z)-1-tert-butylsulfanyl-3-methylbuta-1,3-diene
CID 13115309
1-Ethylthio-3-methyl-1,3-butadiene
CID 567276
a'-Dimethyl thiophene
CID 18717507
(E)-2-methyl-1-methylsulfanylbut-1-ene
CID 21030546
i-Pentenyl methyl sulfide
CID 85440589

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylthiophen-1-ium?
The IUPAC name of 1,3-dimethylthiophen-1-ium (CID 138976343) is 1,3-dimethylthiophen-1-ium.
What is the SMILES notation for 1,3-dimethylthiophen-1-ium?
The canonical SMILES for 1,3-dimethylthiophen-1-ium is Cc1cc[s+](C)c1.
What is the InChIKey of 1,3-dimethylthiophen-1-ium?
The InChIKey is AIVSKVLOFWMMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9S/c1-6-3-4-7(2)5-6/h3-5H,1-2H3/q+1.
What are the key properties of 1,3-dimethylthiophen-1-ium?
1,3-dimethylthiophen-1-ium has a molecular weight of 113.20 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylthiophen-1-ium is sourced from PubChem (CID 138976343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).