1-(4-cyclohexyloxy-8-methylsulfonylnaphthalen-1-yl)thiolan-1-ium

C21H27O3S2+ — CID 58100596

IUPAC1-(4-cyclohexyloxy-8-methylsulfonylnaphthalen-1-yl)thiolan-1-ium
SMILESCS(=O)(=O)c1cccc2c(OC3CCCCC3)ccc([S+]3CCCC3)c12
InChIInChI=1S/C21H27O3S2/c1-26(22,23)20-11-7-10-17-18(24-16-8-3-2-4-9-16)12-13-19(21(17)20)25-14-5-6-15-25/h7,10-13,16H,2-6,8-9,14-15H2,1H3/q+1
InChIKeyBXFDRTJJPCZXNZ-UHFFFAOYSA-N
MW391.58 g/mol
LogP4.73
Rot. Bonds4

About 1-(4-cyclohexyloxy-8-methylsulfonylnaphthalen-1-yl)thiolan-1-ium

1-(4-cyclohexyloxy-8-methylsulfonylnaphthalen-1-yl)thiolan-1-ium (PubChem CID 58100596) has the molecular formula C21H27O3S2+ and a molecular weight of 391.58 g/mol. Its IUPAC name is 1-(4-cyclohexyloxy-8-methylsulfonylnaphthalen-1-yl)thiolan-1-ium.

Molecular Properties

Compound Name1-(4-cyclohexyloxy-8-methylsulfonylnaphthalen-1-yl)thiolan-1-ium
PubChem CID58100596
Molecular FormulaC21H27O3S2+
Molecular Weight391.58 g/mol
Exact Mass391.14
IUPAC Name1-(4-cyclohexyloxy-8-methylsulfonylnaphthalen-1-yl)thiolan-1-ium
SMILESCS(=O)(=O)c1cccc2c(OC3CCCCC3)ccc([S+]3CCCC3)c12
InChIInChI=1S/C21H27O3S2/c1-26(22,23)20-11-7-10-17-18(24-16-8-3-2-4-9-16)12-13-19(21(17)20)25-14-5-6-15-25/h7,10-13,16H,2-6,8-9,14-15H2,1H3/q+1
InChIKeyBXFDRTJJPCZXNZ-UHFFFAOYSA-N
XLogP4.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.58
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-cyclohexyloxy-8-methylsulfonylnaphthalen-1-yl)thiolan-1-ium?
The IUPAC name of 1-(4-cyclohexyloxy-8-methylsulfonylnaphthalen-1-yl)thiolan-1-ium (CID 58100596) is 1-(4-cyclohexyloxy-8-methylsulfonylnaphthalen-1-yl)thiolan-1-ium.
What is the SMILES notation for 1-(4-cyclohexyloxy-8-methylsulfonylnaphthalen-1-yl)thiolan-1-ium?
The canonical SMILES for 1-(4-cyclohexyloxy-8-methylsulfonylnaphthalen-1-yl)thiolan-1-ium is CS(=O)(=O)c1cccc2c(OC3CCCCC3)ccc([S+]3CCCC3)c12.
What is the InChIKey of 1-(4-cyclohexyloxy-8-methylsulfonylnaphthalen-1-yl)thiolan-1-ium?
The InChIKey is BXFDRTJJPCZXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27O3S2/c1-26(22,23)20-11-7-10-17-18(24-16-8-3-2-4-9-16)12-13-19(21(17)20)25-14-5-6-15-25/h7,10-13,16H,2-6,8-9,14-15H2,1H3/q+1.
What are the key properties of 1-(4-cyclohexyloxy-8-methylsulfonylnaphthalen-1-yl)thiolan-1-ium?
1-(4-cyclohexyloxy-8-methylsulfonylnaphthalen-1-yl)thiolan-1-ium has a molecular weight of 391.58 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexyloxy-8-methylsulfonylnaphthalen-1-yl)thiolan-1-ium is sourced from PubChem (CID 58100596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).