1-methoxy-3-sulfinylhenicosane

C22H44O2S — CID 169047370

IUPAC1-methoxy-3-sulfinylhenicosane
SMILESCCCCCCCCCCCCCCCCCCC(CCOC)=S=O
InChIInChI=1S/C22H44O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25-23)20-21-24-2/h3-21H2,1-2H3
InChIKeyKBQNQHQLVZMPJQ-UHFFFAOYSA-N
MW372.66 g/mol
LogP7.06
Rot. Bonds20

About 1-methoxy-3-sulfinylhenicosane

1-methoxy-3-sulfinylhenicosane (PubChem CID 169047370) has the molecular formula C22H44O2S and a molecular weight of 372.66 g/mol. Its IUPAC name is 1-methoxy-3-sulfinylhenicosane.

Molecular Properties

Compound Name1-methoxy-3-sulfinylhenicosane
PubChem CID169047370
Molecular FormulaC22H44O2S
Molecular Weight372.66 g/mol
Exact Mass372.31
IUPAC Name1-methoxy-3-sulfinylhenicosane
SMILESCCCCCCCCCCCCCCCCCCC(CCOC)=S=O
InChIInChI=1S/C22H44O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25-23)20-21-24-2/h3-21H2,1-2H3
InChIKeyKBQNQHQLVZMPJQ-UHFFFAOYSA-N
XLogP7.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.66
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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tetrakis(2-methoxy-N-(2-methoxyethyl)ethanamine);undecanedioic acid;undecanoic acid
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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-sulfinylhenicosane?
The IUPAC name of 1-methoxy-3-sulfinylhenicosane (CID 169047370) is 1-methoxy-3-sulfinylhenicosane.
What is the SMILES notation for 1-methoxy-3-sulfinylhenicosane?
The canonical SMILES for 1-methoxy-3-sulfinylhenicosane is CCCCCCCCCCCCCCCCCCC(CCOC)=S=O.
What is the InChIKey of 1-methoxy-3-sulfinylhenicosane?
The InChIKey is KBQNQHQLVZMPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25-23)20-21-24-2/h3-21H2,1-2H3.
What are the key properties of 1-methoxy-3-sulfinylhenicosane?
1-methoxy-3-sulfinylhenicosane has a molecular weight of 372.66 g/mol, XLogP of 7.06, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-sulfinylhenicosane is sourced from PubChem (CID 169047370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).