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

C25H49OS+ — CID 175878713

IUPAC1-[2-(3-methylheptadecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium
SMILESCCCCCCCCCCCCCCC(C)CCOCC[S+]1C=CCCC1
InChIInChI=1S/C25H49OS/c1-3-4-5-6-7-8-9-10-11-12-13-15-18-25(2)19-20-26-21-24-27-22-16-14-17-23-27/h16,22,25H,3-15,17-21,23-24H2,1-2H3/q+1
InChIKeyDMNZSAKEOZCUHQ-UHFFFAOYSA-N
MW397.73 g/mol
LogP8.05
Rot. Bonds19

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

1-[2-(3-methylheptadecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium (PubChem CID 175878713) has the molecular formula C25H49OS+ and a molecular weight of 397.73 g/mol. Its IUPAC name is 1-[2-(3-methylheptadecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium.

Molecular Properties

Compound Name1-[2-(3-methylheptadecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium
PubChem CID175878713
Molecular FormulaC25H49OS+
Molecular Weight397.73 g/mol
Exact Mass397.35
IUPAC Name1-[2-(3-methylheptadecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium
SMILESCCCCCCCCCCCCCCC(C)CCOCC[S+]1C=CCCC1
InChIInChI=1S/C25H49OS/c1-3-4-5-6-7-8-9-10-11-12-13-15-18-25(2)19-20-26-21-24-27-22-16-14-17-23-27/h16,22,25H,3-15,17-21,23-24H2,1-2H3/q+1
InChIKeyDMNZSAKEOZCUHQ-UHFFFAOYSA-N
XLogP8.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.73
LogP ≤ 58.05
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 20582809
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CID 57150197
3-Heptyl-4-(2-hex-3-enoxyethyl)thiolane
CID 57278974
4-(6-Cyclopropylsulfinyl-3-ethenylheptyl)oxane
CID 89098495
2-(2-Ethylhexoxymethyl)-2,3-dihydrothiophene
CID 91365829
(2S)-5-(2-butoxyethyl)-2-[(E)-7-butoxy-5-methylhept-3-en-4-yl]-3-ethenyl-2,3-dihydrothiophene
CID 126516261
3,3,7-Trimethyl-1-[2-[2-methyl-4-(2-methyl-4-methylideneheptan-2-yl)sulfanylpentan-2-yl]sulfanylethoxy]octane
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
CID 101801969

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylheptadecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium?
The IUPAC name of 1-[2-(3-methylheptadecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium (CID 175878713) is 1-[2-(3-methylheptadecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium.
What is the SMILES notation for 1-[2-(3-methylheptadecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium?
The canonical SMILES for 1-[2-(3-methylheptadecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium is CCCCCCCCCCCCCCC(C)CCOCC[S+]1C=CCCC1.
What is the InChIKey of 1-[2-(3-methylheptadecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium?
The InChIKey is DMNZSAKEOZCUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49OS/c1-3-4-5-6-7-8-9-10-11-12-13-15-18-25(2)19-20-26-21-24-27-22-16-14-17-23-27/h16,22,25H,3-15,17-21,23-24H2,1-2H3/q+1.
What are the key properties of 1-[2-(3-methylheptadecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium?
1-[2-(3-methylheptadecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium has a molecular weight of 397.73 g/mol, XLogP of 8.05, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylheptadecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium is sourced from PubChem (CID 175878713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).