1-(4-methylnaphthalen-1-yl)thian-1-ium

C16H19S+ — CID 59080190

IUPAC1-(4-methylnaphthalen-1-yl)thian-1-ium
SMILESCc1ccc([S+]2CCCCC2)c2ccccc12
InChIInChI=1S/C16H19S/c1-13-9-10-16(17-11-5-2-6-12-17)15-8-4-3-7-14(13)15/h3-4,7-10H,2,5-6,11-12H2,1H3/q+1
InChIKeyGSDFBOJSJNIZSH-UHFFFAOYSA-N
MW243.40 g/mol
LogP4.31
Rot. Bonds1

About 1-(4-methylnaphthalen-1-yl)thian-1-ium

1-(4-methylnaphthalen-1-yl)thian-1-ium (PubChem CID 59080190) has the molecular formula C16H19S+ and a molecular weight of 243.40 g/mol. Its IUPAC name is 1-(4-methylnaphthalen-1-yl)thian-1-ium.

Molecular Properties

Compound Name1-(4-methylnaphthalen-1-yl)thian-1-ium
PubChem CID59080190
Molecular FormulaC16H19S+
Molecular Weight243.40 g/mol
Exact Mass243.12
IUPAC Name1-(4-methylnaphthalen-1-yl)thian-1-ium
SMILESCc1ccc([S+]2CCCCC2)c2ccccc12
InChIInChI=1S/C16H19S/c1-13-9-10-16(17-11-5-2-6-12-17)15-8-4-3-7-14(13)15/h3-4,7-10H,2,5-6,11-12H2,1H3/q+1
InChIKeyGSDFBOJSJNIZSH-UHFFFAOYSA-N
XLogP4.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.40
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylphenyl)thian-1-ium
CID 87693253
1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thian-1-ium
CID 140816243
1-(2-methylnaphthalen-1-yl)thian-1-ium
CID 58890575
1-(4-methylnaphthalen-1-yl)-2-propylthiolan-1-ium
CID 58260953
CID 18534456
CID 18534456
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
9,10-dimethylanthracene;1,4-dimethylnaphthalene;methane
CID 160811650
1,5-dimethylnaphthalene
CID 162159355
4-thiomorpholin-1-ium-1-ylnaphthalen-1-ol
CID 163738323
[4-(thian-1-ium-1-yl)naphthalen-1-yl] acetate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] 2-methylpropanoate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] acetate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate
CID 159315312
CID 156771934
CID 156771934
bis(4-methylphenyl)-phenylsulfanium;dibutyl(naphthalen-1-yl)sulfanium;dimethyl(naphthalen-1-yl)sulfanium;(4-methylnaphthalen-1-yl)-diphenylsulfanium;1-naphthalen-1-ylthiolan-1-ium
CID 160886852

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylnaphthalen-1-yl)thian-1-ium?
The IUPAC name of 1-(4-methylnaphthalen-1-yl)thian-1-ium (CID 59080190) is 1-(4-methylnaphthalen-1-yl)thian-1-ium.
What is the SMILES notation for 1-(4-methylnaphthalen-1-yl)thian-1-ium?
The canonical SMILES for 1-(4-methylnaphthalen-1-yl)thian-1-ium is Cc1ccc([S+]2CCCCC2)c2ccccc12.
What is the InChIKey of 1-(4-methylnaphthalen-1-yl)thian-1-ium?
The InChIKey is GSDFBOJSJNIZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19S/c1-13-9-10-16(17-11-5-2-6-12-17)15-8-4-3-7-14(13)15/h3-4,7-10H,2,5-6,11-12H2,1H3/q+1.
What are the key properties of 1-(4-methylnaphthalen-1-yl)thian-1-ium?
1-(4-methylnaphthalen-1-yl)thian-1-ium has a molecular weight of 243.40 g/mol, XLogP of 4.31, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylnaphthalen-1-yl)thian-1-ium is sourced from PubChem (CID 59080190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).