1-[5-(butoxymethyl)naphthalen-1-yl]thiolan-1-ium

C19H25OS+ — CID 156624350

IUPAC1-[5-(butoxymethyl)naphthalen-1-yl]thiolan-1-ium
SMILESCCCCOCc1cccc2c([S+]3CCCC3)cccc12
InChIInChI=1S/C19H25OS/c1-2-3-12-20-15-16-8-6-10-18-17(16)9-7-11-19(18)21-13-4-5-14-21/h6-11H,2-5,12-15H2,1H3/q+1
InChIKeyVACFNPALHZJFNW-UHFFFAOYSA-N
MW301.48 g/mol
LogP4.93
Rot. Bonds6

About 1-[5-(butoxymethyl)naphthalen-1-yl]thiolan-1-ium

1-[5-(butoxymethyl)naphthalen-1-yl]thiolan-1-ium (PubChem CID 156624350) has the molecular formula C19H25OS+ and a molecular weight of 301.48 g/mol. Its IUPAC name is 1-[5-(butoxymethyl)naphthalen-1-yl]thiolan-1-ium.

Molecular Properties

Compound Name1-[5-(butoxymethyl)naphthalen-1-yl]thiolan-1-ium
PubChem CID156624350
Molecular FormulaC19H25OS+
Molecular Weight301.48 g/mol
Exact Mass301.16
IUPAC Name1-[5-(butoxymethyl)naphthalen-1-yl]thiolan-1-ium
SMILESCCCCOCc1cccc2c([S+]3CCCC3)cccc12
InChIInChI=1S/C19H25OS/c1-2-3-12-20-15-16-8-6-10-18-17(16)9-7-11-19(18)21-13-4-5-14-21/h6-11H,2-5,12-15H2,1H3/q+1
InChIKeyVACFNPALHZJFNW-UHFFFAOYSA-N
XLogP4.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.48
LogP ≤ 54.93
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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Related Compounds

1-(hexoxymethyl)naphthalene
CID 18427527
1-(butoxymethyl)naphthalene;2-(butoxymethyl)naphthalene
CID 91406926
1-(butoxymethyl)-2-(chloromethyl)benzene
CID 68968574
1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-ethoxynaphthalen-1-yl)thian-1-ium;1-(4-methoxynaphthalen-1-yl)thian-1-ium;1-(4-propoxynaphthalen-1-yl)thian-1-ium
CID 160582295
butyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate
CID 18350228
2-butoxy-1-naphthalen-1-ylthiolan-1-ium
CID 21114108
1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(trifluoromethyl)benzenesulfonate
CID 162024596
3-(2-butoxyethoxymethyl)-1H-indole
CID 170026561
1-[2-(2-butoxyethoxymethyl)phenyl]-N-methylmethanamine
CID 62455461
1-(4-methylnaphthalen-1-yl)thian-1-ium
CID 59080190
1,5-bis(henicosa-6,8-diynoxymethyl)anthracene
CID 102433852
1-(henicosa-7,9-diynoxymethyl)-5-(nonacosa-15,17-diynoxymethyl)anthracene
CID 102433855

Frequently Asked Questions

What is the IUPAC name of 1-[5-(butoxymethyl)naphthalen-1-yl]thiolan-1-ium?
The IUPAC name of 1-[5-(butoxymethyl)naphthalen-1-yl]thiolan-1-ium (CID 156624350) is 1-[5-(butoxymethyl)naphthalen-1-yl]thiolan-1-ium.
What is the SMILES notation for 1-[5-(butoxymethyl)naphthalen-1-yl]thiolan-1-ium?
The canonical SMILES for 1-[5-(butoxymethyl)naphthalen-1-yl]thiolan-1-ium is CCCCOCc1cccc2c([S+]3CCCC3)cccc12.
What is the InChIKey of 1-[5-(butoxymethyl)naphthalen-1-yl]thiolan-1-ium?
The InChIKey is VACFNPALHZJFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25OS/c1-2-3-12-20-15-16-8-6-10-18-17(16)9-7-11-19(18)21-13-4-5-14-21/h6-11H,2-5,12-15H2,1H3/q+1.
What are the key properties of 1-[5-(butoxymethyl)naphthalen-1-yl]thiolan-1-ium?
1-[5-(butoxymethyl)naphthalen-1-yl]thiolan-1-ium has a molecular weight of 301.48 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(butoxymethyl)naphthalen-1-yl]thiolan-1-ium is sourced from PubChem (CID 156624350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).