1-(2-methoxy-5-methylphenyl)thiolan-1-ium perchlorate

C12H17ClO5S — CID 88814684

IUPAC1-(2-methoxy-5-methylphenyl)thiolan-1-ium perchlorate
SMILESCOc1ccc(C)cc1[S+]1CCCC1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C12H17OS.ClHO4/c1-10-5-6-11(13-2)12(9-10)14-7-3-4-8-14;2-1(3,4)5/h5-6,9H,3-4,7-8H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyNKLBOPZVPKFBOZ-UHFFFAOYSA-M
MW308.78 g/mol
LogP-1.98
Rot. Bonds2

About 1-(2-methoxy-5-methylphenyl)thiolan-1-ium perchlorate

1-(2-methoxy-5-methylphenyl)thiolan-1-ium perchlorate (PubChem CID 88814684) has the molecular formula C12H17ClO5S and a molecular weight of 308.78 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)thiolan-1-ium perchlorate.

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)thiolan-1-ium perchlorate
PubChem CID88814684
Molecular FormulaC12H17ClO5S
Molecular Weight308.78 g/mol
Exact Mass308.05
IUPAC Name1-(2-methoxy-5-methylphenyl)thiolan-1-ium perchlorate
SMILESCOc1ccc(C)cc1[S+]1CCCC1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C12H17OS.ClHO4/c1-10-5-6-11(13-2)12(9-10)14-7-3-4-8-14;2-1(3,4)5/h5-6,9H,3-4,7-8H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyNKLBOPZVPKFBOZ-UHFFFAOYSA-M
XLogP-1.98
TPSA101.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.78
LogP ≤ 5-1.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methoxy-5-methylphenyl)thiolan-1-ium perchlorate?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)thiolan-1-ium perchlorate (CID 88814684) is 1-(2-methoxy-5-methylphenyl)thiolan-1-ium perchlorate.
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)thiolan-1-ium perchlorate?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)thiolan-1-ium perchlorate is COc1ccc(C)cc1[S+]1CCCC1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)thiolan-1-ium perchlorate?
The InChIKey is NKLBOPZVPKFBOZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17OS.ClHO4/c1-10-5-6-11(13-2)12(9-10)14-7-3-4-8-14;2-1(3,4)5/h5-6,9H,3-4,7-8H2,1-2H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1-(2-methoxy-5-methylphenyl)thiolan-1-ium perchlorate?
1-(2-methoxy-5-methylphenyl)thiolan-1-ium perchlorate has a molecular weight of 308.78 g/mol, XLogP of -1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)thiolan-1-ium perchlorate is sourced from PubChem (CID 88814684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).