1-[4-(cyclohexylmethoxy)phenyl]thiolan-1-ium

C17H25OS+ — CID 59524606

IUPAC1-[4-(cyclohexylmethoxy)phenyl]thiolan-1-ium
SMILESc1cc([S+]2CCCC2)ccc1OCC1CCCCC1
InChIInChI=1S/C17H25OS/c1-2-6-15(7-3-1)14-18-16-8-10-17(11-9-16)19-12-4-5-13-19/h8-11,15H,1-7,12-14H2/q+1
InChIKeyVBUNUGCKSGRPTA-UHFFFAOYSA-N
MW277.45 g/mol
LogP4.42
Rot. Bonds4

About 1-[4-(cyclohexylmethoxy)phenyl]thiolan-1-ium

1-[4-(cyclohexylmethoxy)phenyl]thiolan-1-ium (PubChem CID 59524606) has the molecular formula C17H25OS+ and a molecular weight of 277.45 g/mol. Its IUPAC name is 1-[4-(cyclohexylmethoxy)phenyl]thiolan-1-ium.

Molecular Properties

Compound Name1-[4-(cyclohexylmethoxy)phenyl]thiolan-1-ium
PubChem CID59524606
Molecular FormulaC17H25OS+
Molecular Weight277.45 g/mol
Exact Mass277.16
IUPAC Name1-[4-(cyclohexylmethoxy)phenyl]thiolan-1-ium
SMILESc1cc([S+]2CCCC2)ccc1OCC1CCCCC1
InChIInChI=1S/C17H25OS/c1-2-6-15(7-3-1)14-18-16-8-10-17(11-9-16)19-12-4-5-13-19/h8-11,15H,1-7,12-14H2/q+1
InChIKeyVBUNUGCKSGRPTA-UHFFFAOYSA-N
XLogP4.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(cyclohexylmethoxy)phenyl]thiolan-1-ium?
The IUPAC name of 1-[4-(cyclohexylmethoxy)phenyl]thiolan-1-ium (CID 59524606) is 1-[4-(cyclohexylmethoxy)phenyl]thiolan-1-ium.
What is the SMILES notation for 1-[4-(cyclohexylmethoxy)phenyl]thiolan-1-ium?
The canonical SMILES for 1-[4-(cyclohexylmethoxy)phenyl]thiolan-1-ium is c1cc([S+]2CCCC2)ccc1OCC1CCCCC1.
What is the InChIKey of 1-[4-(cyclohexylmethoxy)phenyl]thiolan-1-ium?
The InChIKey is VBUNUGCKSGRPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25OS/c1-2-6-15(7-3-1)14-18-16-8-10-17(11-9-16)19-12-4-5-13-19/h8-11,15H,1-7,12-14H2/q+1.
What are the key properties of 1-[4-(cyclohexylmethoxy)phenyl]thiolan-1-ium?
1-[4-(cyclohexylmethoxy)phenyl]thiolan-1-ium has a molecular weight of 277.45 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclohexylmethoxy)phenyl]thiolan-1-ium is sourced from PubChem (CID 59524606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).