1-[4-(2-ethoxyethyl)naphthalen-1-yl]-2-propan-2-ylthiolan-1-ium

C21H29OS+ — CID 58108163

IUPAC1-[4-(2-ethoxyethyl)naphthalen-1-yl]-2-propan-2-ylthiolan-1-ium
SMILESCCOCCc1ccc([S+]2CCCC2C(C)C)c2ccccc12
InChIInChI=1S/C21H29OS/c1-4-22-14-13-17-11-12-21(19-9-6-5-8-18(17)19)23-15-7-10-20(23)16(2)3/h5-6,8-9,11-12,16,20H,4,7,10,13-15H2,1-3H3/q+1
InChIKeyZGOIXBKFVOZHAH-UHFFFAOYSA-N
MW329.53 g/mol
LogP5.21
Rot. Bonds6

About 1-[4-(2-ethoxyethyl)naphthalen-1-yl]-2-propan-2-ylthiolan-1-ium

1-[4-(2-ethoxyethyl)naphthalen-1-yl]-2-propan-2-ylthiolan-1-ium (PubChem CID 58108163) has the molecular formula C21H29OS+ and a molecular weight of 329.53 g/mol. Its IUPAC name is 1-[4-(2-ethoxyethyl)naphthalen-1-yl]-2-propan-2-ylthiolan-1-ium.

Molecular Properties

Compound Name1-[4-(2-ethoxyethyl)naphthalen-1-yl]-2-propan-2-ylthiolan-1-ium
PubChem CID58108163
Molecular FormulaC21H29OS+
Molecular Weight329.53 g/mol
Exact Mass329.19
IUPAC Name1-[4-(2-ethoxyethyl)naphthalen-1-yl]-2-propan-2-ylthiolan-1-ium
SMILESCCOCCc1ccc([S+]2CCCC2C(C)C)c2ccccc12
InChIInChI=1S/C21H29OS/c1-4-22-14-13-17-11-12-21(19-9-6-5-8-18(17)19)23-15-7-10-20(23)16(2)3/h5-6,8-9,11-12,16,20H,4,7,10,13-15H2,1-3H3/q+1
InChIKeyZGOIXBKFVOZHAH-UHFFFAOYSA-N
XLogP5.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.53
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-ethoxyethyl)naphthalen-1-yl]-2-propan-2-ylthiolan-1-ium?
The IUPAC name of 1-[4-(2-ethoxyethyl)naphthalen-1-yl]-2-propan-2-ylthiolan-1-ium (CID 58108163) is 1-[4-(2-ethoxyethyl)naphthalen-1-yl]-2-propan-2-ylthiolan-1-ium.
What is the SMILES notation for 1-[4-(2-ethoxyethyl)naphthalen-1-yl]-2-propan-2-ylthiolan-1-ium?
The canonical SMILES for 1-[4-(2-ethoxyethyl)naphthalen-1-yl]-2-propan-2-ylthiolan-1-ium is CCOCCc1ccc([S+]2CCCC2C(C)C)c2ccccc12.
What is the InChIKey of 1-[4-(2-ethoxyethyl)naphthalen-1-yl]-2-propan-2-ylthiolan-1-ium?
The InChIKey is ZGOIXBKFVOZHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29OS/c1-4-22-14-13-17-11-12-21(19-9-6-5-8-18(17)19)23-15-7-10-20(23)16(2)3/h5-6,8-9,11-12,16,20H,4,7,10,13-15H2,1-3H3/q+1.
What are the key properties of 1-[4-(2-ethoxyethyl)naphthalen-1-yl]-2-propan-2-ylthiolan-1-ium?
1-[4-(2-ethoxyethyl)naphthalen-1-yl]-2-propan-2-ylthiolan-1-ium has a molecular weight of 329.53 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-ethoxyethyl)naphthalen-1-yl]-2-propan-2-ylthiolan-1-ium is sourced from PubChem (CID 58108163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).