1-[2-(3-methyltridecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium

C21H41OS+ — CID 175878717

IUPAC1-[2-(3-methyltridecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium
SMILESCCCCCCCCCCC(C)CCOCC[S+]1C=CCCC1
InChIInChI=1S/C21H41OS/c1-3-4-5-6-7-8-9-11-14-21(2)15-16-22-17-20-23-18-12-10-13-19-23/h12,18,21H,3-11,13-17,19-20H2,1-2H3/q+1
InChIKeyJMVWDEUSRSSXTN-UHFFFAOYSA-N
MW341.63 g/mol
LogP6.49
Rot. Bonds15

About 1-[2-(3-methyltridecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium

1-[2-(3-methyltridecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium (PubChem CID 175878717) has the molecular formula C21H41OS+ and a molecular weight of 341.63 g/mol. Its IUPAC name is 1-[2-(3-methyltridecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium.

Molecular Properties

Compound Name1-[2-(3-methyltridecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium
PubChem CID175878717
Molecular FormulaC21H41OS+
Molecular Weight341.63 g/mol
Exact Mass341.29
IUPAC Name1-[2-(3-methyltridecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium
SMILESCCCCCCCCCCC(C)CCOCC[S+]1C=CCCC1
InChIInChI=1S/C21H41OS/c1-3-4-5-6-7-8-9-11-14-21(2)15-16-22-17-20-23-18-12-10-13-19-23/h12,18,21H,3-11,13-17,19-20H2,1-2H3/q+1
InChIKeyJMVWDEUSRSSXTN-UHFFFAOYSA-N
XLogP6.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.63
LogP ≤ 56.49
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

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CID 155002047
12-Methoxy-2-methyl-1-(5-methyl-4-methylidenehexyl)sulfanyldodecane
CID 170226930
1-[2-(3-methylheptadecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride
CID 175878712
1-[2-(3-methyltridecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride
CID 175878716
1-[2-(3-methyldecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride
CID 175878723
2-Methyl-14-pent-4-enylsulfanyltetradecan-1-ol
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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methyltridecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium?
The IUPAC name of 1-[2-(3-methyltridecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium (CID 175878717) is 1-[2-(3-methyltridecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium.
What is the SMILES notation for 1-[2-(3-methyltridecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium?
The canonical SMILES for 1-[2-(3-methyltridecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium is CCCCCCCCCCC(C)CCOCC[S+]1C=CCCC1.
What is the InChIKey of 1-[2-(3-methyltridecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium?
The InChIKey is JMVWDEUSRSSXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41OS/c1-3-4-5-6-7-8-9-11-14-21(2)15-16-22-17-20-23-18-12-10-13-19-23/h12,18,21H,3-11,13-17,19-20H2,1-2H3/q+1.
What are the key properties of 1-[2-(3-methyltridecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium?
1-[2-(3-methyltridecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium has a molecular weight of 341.63 g/mol, XLogP of 6.49, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methyltridecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium is sourced from PubChem (CID 175878717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).