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

C21H41ClOS — CID 175878716

IUPAC1-[2-(3-methyltridecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride
SMILESCCCCCCCCCCC(C)CCOCC[S+]1C=CCCC1.[Cl-]
InChIInChI=1S/C21H41OS.ClH/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;1H/q+1;/p-1
InChIKeyJWTDIRCPGPVFTP-UHFFFAOYSA-M
MW377.08 g/mol
LogP3.49
Rot. Bonds15

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

1-[2-(3-methyltridecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride (PubChem CID 175878716) has the molecular formula C21H41ClOS and a molecular weight of 377.08 g/mol. Its IUPAC name is 1-[2-(3-methyltridecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride.

Molecular Properties

Compound Name1-[2-(3-methyltridecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride
PubChem CID175878716
Molecular FormulaC21H41ClOS
Molecular Weight377.08 g/mol
Exact Mass376.26
IUPAC Name1-[2-(3-methyltridecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride
SMILESCCCCCCCCCCC(C)CCOCC[S+]1C=CCCC1.[Cl-]
InChIInChI=1S/C21H41OS.ClH/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;1H/q+1;/p-1
InChIKeyJWTDIRCPGPVFTP-UHFFFAOYSA-M
XLogP3.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.08
LogP ≤ 53.49
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methyltridecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride?
The IUPAC name of 1-[2-(3-methyltridecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride (CID 175878716) is 1-[2-(3-methyltridecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride.
What is the SMILES notation for 1-[2-(3-methyltridecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride?
The canonical SMILES for 1-[2-(3-methyltridecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride is CCCCCCCCCCC(C)CCOCC[S+]1C=CCCC1.[Cl-].
What is the InChIKey of 1-[2-(3-methyltridecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride?
The InChIKey is JWTDIRCPGPVFTP-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H41OS.ClH/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;1H/q+1;/p-1.
What are the key properties of 1-[2-(3-methyltridecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride?
1-[2-(3-methyltridecoxy)ethyl]-3,4-dihydro-2H-thiopyran-1-ium chloride has a molecular weight of 377.08 g/mol, XLogP of 3.49, 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 chloride is sourced from PubChem (CID 175878716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).