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

C18H35ClOS — CID 175878723

IUPAC1-[2-(3-methyldecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride
SMILESCCCCCCCC(C)CCOCC[S+]1C=CCCC1.[Cl-]
InChIInChI=1S/C18H35OS.ClH/c1-3-4-5-6-8-11-18(2)12-13-19-14-17-20-15-9-7-10-16-20;/h9,15,18H,3-8,10-14,16-17H2,1-2H3;1H/q+1;/p-1
InChIKeyFFWBMSWGTFMCLO-UHFFFAOYSA-M
MW335.00 g/mol
LogP2.32
Rot. Bonds12

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

1-[2-(3-methyldecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride (PubChem CID 175878723) has the molecular formula C18H35ClOS and a molecular weight of 335.00 g/mol. Its IUPAC name is 1-[2-(3-methyldecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride.

Molecular Properties

Compound Name1-[2-(3-methyldecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride
PubChem CID175878723
Molecular FormulaC18H35ClOS
Molecular Weight335.00 g/mol
Exact Mass334.21
IUPAC Name1-[2-(3-methyldecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride
SMILESCCCCCCCC(C)CCOCC[S+]1C=CCCC1.[Cl-]
InChIInChI=1S/C18H35OS.ClH/c1-3-4-5-6-8-11-18(2)12-13-19-14-17-20-15-9-7-10-16-20;/h9,15,18H,3-8,10-14,16-17H2,1-2H3;1H/q+1;/p-1
InChIKeyFFWBMSWGTFMCLO-UHFFFAOYSA-M
XLogP2.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.00
LogP ≤ 52.32
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methyldecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride?
The IUPAC name of 1-[2-(3-methyldecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride (CID 175878723) is 1-[2-(3-methyldecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride.
What is the SMILES notation for 1-[2-(3-methyldecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride?
The canonical SMILES for 1-[2-(3-methyldecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride is CCCCCCCC(C)CCOCC[S+]1C=CCCC1.[Cl-].
What is the InChIKey of 1-[2-(3-methyldecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride?
The InChIKey is FFWBMSWGTFMCLO-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H35OS.ClH/c1-3-4-5-6-8-11-18(2)12-13-19-14-17-20-15-9-7-10-16-20;/h9,15,18H,3-8,10-14,16-17H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-[2-(3-methyldecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride?
1-[2-(3-methyldecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride has a molecular weight of 335.00 g/mol, XLogP of 2.32, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methyldecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride is sourced from PubChem (CID 175878723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).