22-methylsulfanyldocosane-1-thiol

C23H48S2 — CID 153338809

IUPAC22-methylsulfanyldocosane-1-thiol
SMILESCSCCCCCCCCCCCCCCCCCCCCCCS
InChIInChI=1S/C23H48S2/c1-25-23-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-24/h24H,2-23H2,1H3
InChIKeyNZWIZSBUINSYBW-UHFFFAOYSA-N
MW388.77 g/mol
LogP9.08
Rot. Bonds22

About 22-methylsulfanyldocosane-1-thiol

22-methylsulfanyldocosane-1-thiol (PubChem CID 153338809) has the molecular formula C23H48S2 and a molecular weight of 388.77 g/mol. Its IUPAC name is 22-methylsulfanyldocosane-1-thiol.

Molecular Properties

Compound Name22-methylsulfanyldocosane-1-thiol
PubChem CID153338809
Molecular FormulaC23H48S2
Molecular Weight388.77 g/mol
Exact Mass388.32
IUPAC Name22-methylsulfanyldocosane-1-thiol
SMILESCSCCCCCCCCCCCCCCCCCCCCCCS
InChIInChI=1S/C23H48S2/c1-25-23-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-24/h24H,2-23H2,1H3
InChIKeyNZWIZSBUINSYBW-UHFFFAOYSA-N
XLogP9.08
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.77
LogP ≤ 59.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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octatriacontane-1,38-dithiol
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9-pentylsulfanylnonane-1-thiol
CID 107766456
11-sulfanylundecyl thiohypofluorite
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methane;1-methylsulfanyloctadecane
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2-(3-methylsulfanylpropylamino)ethanethiol
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1-chloro-3-methylsulfanylpropane
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N,N-dimethyl-4-methylsulfanylbutan-1-amine
CID 54463978
nonane-1,9-dithiol;silver
CID 87575502
2-[methyl(3-methylsulfanylpropyl)amino]ethanethiol
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N-methyl-5-methylsulfanylpentan-1-amine
CID 58719975

Frequently Asked Questions

What is the IUPAC name of 22-methylsulfanyldocosane-1-thiol?
The IUPAC name of 22-methylsulfanyldocosane-1-thiol (CID 153338809) is 22-methylsulfanyldocosane-1-thiol.
What is the SMILES notation for 22-methylsulfanyldocosane-1-thiol?
The canonical SMILES for 22-methylsulfanyldocosane-1-thiol is CSCCCCCCCCCCCCCCCCCCCCCCS.
What is the InChIKey of 22-methylsulfanyldocosane-1-thiol?
The InChIKey is NZWIZSBUINSYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48S2/c1-25-23-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-24/h24H,2-23H2,1H3.
What are the key properties of 22-methylsulfanyldocosane-1-thiol?
22-methylsulfanyldocosane-1-thiol has a molecular weight of 388.77 g/mol, XLogP of 9.08, 22 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 22-methylsulfanyldocosane-1-thiol is sourced from PubChem (CID 153338809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).