1-[4-(2-methoxyethoxy)phenyl]thian-1-ium

C14H21O2S+ — CID 140802462

IUPAC1-[4-(2-methoxyethoxy)phenyl]thian-1-ium
SMILESCOCCOc1ccc([S+]2CCCCC2)cc1
InChIInChI=1S/C14H21O2S/c1-15-9-10-16-13-5-7-14(8-6-13)17-11-3-2-4-12-17/h5-8H,2-4,9-12H2,1H3/q+1
InChIKeySLGNDHJZCUOSDY-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.87
Rot. Bonds5

About 1-[4-(2-methoxyethoxy)phenyl]thian-1-ium

1-[4-(2-methoxyethoxy)phenyl]thian-1-ium (PubChem CID 140802462) has the molecular formula C14H21O2S+ and a molecular weight of 253.39 g/mol. Its IUPAC name is 1-[4-(2-methoxyethoxy)phenyl]thian-1-ium.

Molecular Properties

Compound Name1-[4-(2-methoxyethoxy)phenyl]thian-1-ium
PubChem CID140802462
Molecular FormulaC14H21O2S+
Molecular Weight253.39 g/mol
Exact Mass253.13
IUPAC Name1-[4-(2-methoxyethoxy)phenyl]thian-1-ium
SMILESCOCCOc1ccc([S+]2CCCCC2)cc1
InChIInChI=1S/C14H21O2S/c1-15-9-10-16-13-5-7-14(8-6-13)17-11-3-2-4-12-17/h5-8H,2-4,9-12H2,1H3/q+1
InChIKeySLGNDHJZCUOSDY-UHFFFAOYSA-N
XLogP2.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

4-[4-(2-propan-2-yloxyethoxy)phenyl]-1,4-oxathian-4-ium
CID 160927234
4-[4-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1,4-oxathian-4-ium
CID 140722673
trifluoro-[4-(2-methoxyethoxy)phenyl]boranuide
CID 63677654
1-(2-methoxyethoxy)-4-phenylbenzene
CID 20582782
[4-(2-methoxyethoxy)phenyl]-methylidyneazanium
CID 177451533
1-(2-methoxyethoxy)-4-methylsulfanyloxybenzene
CID 59702789
1-[4-(2-methoxyethoxy)phenyl]cyclobutan-1-amine
CID 117316587
potassium trifluoro-[4-(2-methoxyethoxy)phenyl]boranuide
CID 63677653
1-chloro-4-[4-[4-(2-methoxyethoxy)phenyl]phenyl]benzene
CID 71108634
1,2-bis[4-(2-methoxyethoxy)phenyl]ethane-1,2-diamine
CID 101255138
1-[7-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
CID 18350203
1-(2-ethenoxyethoxy)-4-[1-[4-(2-methoxyethoxy)phenyl]cyclohexyl]benzene
CID 20718251

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyethoxy)phenyl]thian-1-ium?
The IUPAC name of 1-[4-(2-methoxyethoxy)phenyl]thian-1-ium (CID 140802462) is 1-[4-(2-methoxyethoxy)phenyl]thian-1-ium.
What is the SMILES notation for 1-[4-(2-methoxyethoxy)phenyl]thian-1-ium?
The canonical SMILES for 1-[4-(2-methoxyethoxy)phenyl]thian-1-ium is COCCOc1ccc([S+]2CCCCC2)cc1.
What is the InChIKey of 1-[4-(2-methoxyethoxy)phenyl]thian-1-ium?
The InChIKey is SLGNDHJZCUOSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21O2S/c1-15-9-10-16-13-5-7-14(8-6-13)17-11-3-2-4-12-17/h5-8H,2-4,9-12H2,1H3/q+1.
What are the key properties of 1-[4-(2-methoxyethoxy)phenyl]thian-1-ium?
1-[4-(2-methoxyethoxy)phenyl]thian-1-ium has a molecular weight of 253.39 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyethoxy)phenyl]thian-1-ium is sourced from PubChem (CID 140802462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).