1-(2-methylphenyl)thian-1-ium

C12H17S+ — CID 87693253

IUPAC1-(2-methylphenyl)thian-1-ium
SMILESCc1ccccc1[S+]1CCCCC1
InChIInChI=1S/C12H17S/c1-11-7-3-4-8-12(11)13-9-5-2-6-10-13/h3-4,7-8H,2,5-6,9-10H2,1H3/q+1
InChIKeyTWYKDNVHHXGAFU-UHFFFAOYSA-N
MW193.34 g/mol
LogP3.16
Rot. Bonds1

About 1-(2-methylphenyl)thian-1-ium

1-(2-methylphenyl)thian-1-ium (PubChem CID 87693253) has the molecular formula C12H17S+ and a molecular weight of 193.34 g/mol. Its IUPAC name is 1-(2-methylphenyl)thian-1-ium.

Molecular Properties

Compound Name1-(2-methylphenyl)thian-1-ium
PubChem CID87693253
Molecular FormulaC12H17S+
Molecular Weight193.34 g/mol
Exact Mass193.10
IUPAC Name1-(2-methylphenyl)thian-1-ium
SMILESCc1ccccc1[S+]1CCCCC1
InChIInChI=1S/C12H17S/c1-11-7-3-4-8-12(11)13-9-5-2-6-10-13/h3-4,7-8H,2,5-6,9-10H2,1H3/q+1
InChIKeyTWYKDNVHHXGAFU-UHFFFAOYSA-N
XLogP3.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.34
LogP ≤ 53.16
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)thian-1-ium?
The IUPAC name of 1-(2-methylphenyl)thian-1-ium (CID 87693253) is 1-(2-methylphenyl)thian-1-ium.
What is the SMILES notation for 1-(2-methylphenyl)thian-1-ium?
The canonical SMILES for 1-(2-methylphenyl)thian-1-ium is Cc1ccccc1[S+]1CCCCC1.
What is the InChIKey of 1-(2-methylphenyl)thian-1-ium?
The InChIKey is TWYKDNVHHXGAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17S/c1-11-7-3-4-8-12(11)13-9-5-2-6-10-13/h3-4,7-8H,2,5-6,9-10H2,1H3/q+1.
What are the key properties of 1-(2-methylphenyl)thian-1-ium?
1-(2-methylphenyl)thian-1-ium has a molecular weight of 193.34 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)thian-1-ium is sourced from PubChem (CID 87693253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).