1-[6-(cyclopentylmethoxy)naphthalen-2-yl]thiolan-1-ium

C20H25OS+ — CID 23089313

IUPAC1-[6-(cyclopentylmethoxy)naphthalen-2-yl]thiolan-1-ium
SMILESc1cc2cc([S+]3CCCC3)ccc2cc1OCC1CCCC1
InChIInChI=1S/C20H25OS/c1-2-6-16(5-1)15-21-19-9-7-18-14-20(10-8-17(18)13-19)22-11-3-4-12-22/h7-10,13-14,16H,1-6,11-12,15H2/q+1
InChIKeyDRASYBDAJPEDSU-UHFFFAOYSA-N
MW313.49 g/mol
LogP5.18
Rot. Bonds4

About 1-[6-(cyclopentylmethoxy)naphthalen-2-yl]thiolan-1-ium

1-[6-(cyclopentylmethoxy)naphthalen-2-yl]thiolan-1-ium (PubChem CID 23089313) has the molecular formula C20H25OS+ and a molecular weight of 313.49 g/mol. Its IUPAC name is 1-[6-(cyclopentylmethoxy)naphthalen-2-yl]thiolan-1-ium.

Molecular Properties

Compound Name1-[6-(cyclopentylmethoxy)naphthalen-2-yl]thiolan-1-ium
PubChem CID23089313
Molecular FormulaC20H25OS+
Molecular Weight313.49 g/mol
Exact Mass313.16
IUPAC Name1-[6-(cyclopentylmethoxy)naphthalen-2-yl]thiolan-1-ium
SMILESc1cc2cc([S+]3CCCC3)ccc2cc1OCC1CCCC1
InChIInChI=1S/C20H25OS/c1-2-6-16(5-1)15-21-19-9-7-18-14-20(10-8-17(18)13-19)22-11-3-4-12-22/h7-10,13-14,16H,1-6,11-12,15H2/q+1
InChIKeyDRASYBDAJPEDSU-UHFFFAOYSA-N
XLogP5.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.49
LogP ≤ 55.18
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-[6-(cyclopentylmethoxy)naphthalen-2-yl]thiolan-1-ium?
The IUPAC name of 1-[6-(cyclopentylmethoxy)naphthalen-2-yl]thiolan-1-ium (CID 23089313) is 1-[6-(cyclopentylmethoxy)naphthalen-2-yl]thiolan-1-ium.
What is the SMILES notation for 1-[6-(cyclopentylmethoxy)naphthalen-2-yl]thiolan-1-ium?
The canonical SMILES for 1-[6-(cyclopentylmethoxy)naphthalen-2-yl]thiolan-1-ium is c1cc2cc([S+]3CCCC3)ccc2cc1OCC1CCCC1.
What is the InChIKey of 1-[6-(cyclopentylmethoxy)naphthalen-2-yl]thiolan-1-ium?
The InChIKey is DRASYBDAJPEDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25OS/c1-2-6-16(5-1)15-21-19-9-7-18-14-20(10-8-17(18)13-19)22-11-3-4-12-22/h7-10,13-14,16H,1-6,11-12,15H2/q+1.
What are the key properties of 1-[6-(cyclopentylmethoxy)naphthalen-2-yl]thiolan-1-ium?
1-[6-(cyclopentylmethoxy)naphthalen-2-yl]thiolan-1-ium has a molecular weight of 313.49 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(cyclopentylmethoxy)naphthalen-2-yl]thiolan-1-ium is sourced from PubChem (CID 23089313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).