1-(4-methoxy-6-methylnaphthalen-1-yl)thian-1-ium

C17H21OS+ — CID 153300839

IUPAC1-(4-methoxy-6-methylnaphthalen-1-yl)thian-1-ium
SMILESCOc1ccc([S+]2CCCCC2)c2ccc(C)cc12
InChIInChI=1S/C17H21OS/c1-13-6-7-14-15(12-13)16(18-2)8-9-17(14)19-10-4-3-5-11-19/h6-9,12H,3-5,10-11H2,1-2H3/q+1
InChIKeyWKUQCUVMYZKCTK-UHFFFAOYSA-N
MW273.42 g/mol
LogP4.32
Rot. Bonds2

About 1-(4-methoxy-6-methylnaphthalen-1-yl)thian-1-ium

1-(4-methoxy-6-methylnaphthalen-1-yl)thian-1-ium (PubChem CID 153300839) has the molecular formula C17H21OS+ and a molecular weight of 273.42 g/mol. Its IUPAC name is 1-(4-methoxy-6-methylnaphthalen-1-yl)thian-1-ium.

Molecular Properties

Compound Name1-(4-methoxy-6-methylnaphthalen-1-yl)thian-1-ium
PubChem CID153300839
Molecular FormulaC17H21OS+
Molecular Weight273.42 g/mol
Exact Mass273.13
IUPAC Name1-(4-methoxy-6-methylnaphthalen-1-yl)thian-1-ium
SMILESCOc1ccc([S+]2CCCCC2)c2ccc(C)cc12
InChIInChI=1S/C17H21OS/c1-13-6-7-14-15(12-13)16(18-2)8-9-17(14)19-10-4-3-5-11-19/h6-9,12H,3-5,10-11H2,1-2H3/q+1
InChIKeyWKUQCUVMYZKCTK-UHFFFAOYSA-N
XLogP4.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.32
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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Related Compounds

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CID 88814684
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1-(4-methylnaphthalen-1-yl)thian-1-ium
CID 59080190
1-methoxy-2,4-dimethyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 169444379
2-methoxy-1,4,6-trimethylnaphthalene
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CID 11042148
ethane;2-methoxy-1-(2-methoxy-4,6-dimethylnaphthalen-1-yl)-4,6-dimethylnaphthalene
CID 145357055
CID 175002505
CID 175002505
O-(2-methoxy-4-methylphenyl)hydroxylamine
CID 56611281
1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrole
CID 39243590
2,4-dimethoxy-7-methylquinoline
CID 70166740
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CID 54037455

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-6-methylnaphthalen-1-yl)thian-1-ium?
The IUPAC name of 1-(4-methoxy-6-methylnaphthalen-1-yl)thian-1-ium (CID 153300839) is 1-(4-methoxy-6-methylnaphthalen-1-yl)thian-1-ium.
What is the SMILES notation for 1-(4-methoxy-6-methylnaphthalen-1-yl)thian-1-ium?
The canonical SMILES for 1-(4-methoxy-6-methylnaphthalen-1-yl)thian-1-ium is COc1ccc([S+]2CCCCC2)c2ccc(C)cc12.
What is the InChIKey of 1-(4-methoxy-6-methylnaphthalen-1-yl)thian-1-ium?
The InChIKey is WKUQCUVMYZKCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21OS/c1-13-6-7-14-15(12-13)16(18-2)8-9-17(14)19-10-4-3-5-11-19/h6-9,12H,3-5,10-11H2,1-2H3/q+1.
What are the key properties of 1-(4-methoxy-6-methylnaphthalen-1-yl)thian-1-ium?
1-(4-methoxy-6-methylnaphthalen-1-yl)thian-1-ium has a molecular weight of 273.42 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-6-methylnaphthalen-1-yl)thian-1-ium is sourced from PubChem (CID 153300839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).