2-methyl-1-prop-2-enylthian-1-ium

C9H17S+ — CID 87981395

IUPAC2-methyl-1-prop-2-enylthian-1-ium
SMILESC=CC[S+]1CCCCC1C
InChIInChI=1S/C9H17S/c1-3-7-10-8-5-4-6-9(10)2/h3,9H,1,4-8H2,2H3/q+1
InChIKeyZRGYCFKMYSWIRL-UHFFFAOYSA-N
MW157.30 g/mol
LogP2.36
Rot. Bonds2

About 2-methyl-1-prop-2-enylthian-1-ium

2-methyl-1-prop-2-enylthian-1-ium (PubChem CID 87981395) has the molecular formula C9H17S+ and a molecular weight of 157.30 g/mol. Its IUPAC name is 2-methyl-1-prop-2-enylthian-1-ium.

Molecular Properties

Compound Name2-methyl-1-prop-2-enylthian-1-ium
PubChem CID87981395
Molecular FormulaC9H17S+
Molecular Weight157.30 g/mol
Exact Mass157.10
IUPAC Name2-methyl-1-prop-2-enylthian-1-ium
SMILESC=CC[S+]1CCCCC1C
InChIInChI=1S/C9H17S/c1-3-7-10-8-5-4-6-9(10)2/h3,9H,1,4-8H2,2H3/q+1
InChIKeyZRGYCFKMYSWIRL-UHFFFAOYSA-N
XLogP2.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.30
LogP ≤ 52.36
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 2-methyl-1-prop-2-enylthian-1-ium?
The IUPAC name of 2-methyl-1-prop-2-enylthian-1-ium (CID 87981395) is 2-methyl-1-prop-2-enylthian-1-ium.
What is the SMILES notation for 2-methyl-1-prop-2-enylthian-1-ium?
The canonical SMILES for 2-methyl-1-prop-2-enylthian-1-ium is C=CC[S+]1CCCCC1C.
What is the InChIKey of 2-methyl-1-prop-2-enylthian-1-ium?
The InChIKey is ZRGYCFKMYSWIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17S/c1-3-7-10-8-5-4-6-9(10)2/h3,9H,1,4-8H2,2H3/q+1.
What are the key properties of 2-methyl-1-prop-2-enylthian-1-ium?
2-methyl-1-prop-2-enylthian-1-ium has a molecular weight of 157.30 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-prop-2-enylthian-1-ium is sourced from PubChem (CID 87981395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).