trihexyl(methyl)-λ4-sulfane

C19H42S — CID 138739733

IUPACtrihexyl(methyl)-λ4-sulfane
SMILESCCCCCCS(C)(CCCCCC)CCCCCC
InChIInChI=1S/C19H42S/c1-5-8-11-14-17-20(4,18-15-12-9-6-2)19-16-13-10-7-3/h5-19H2,1-4H3
InChIKeyFQPYLIDZYFZWIM-UHFFFAOYSA-N
MW302.61 g/mol
LogP7.16
Rot. Bonds15

About trihexyl(methyl)-λ4-sulfane

trihexyl(methyl)-λ4-sulfane (PubChem CID 138739733) has the molecular formula C19H42S and a molecular weight of 302.61 g/mol. Its IUPAC name is trihexyl(methyl)-λ4-sulfane.

Molecular Properties

Compound Nametrihexyl(methyl)-λ4-sulfane
PubChem CID138739733
Molecular FormulaC19H42S
Molecular Weight302.61 g/mol
Exact Mass302.30
IUPAC Nametrihexyl(methyl)-λ4-sulfane
SMILESCCCCCCS(C)(CCCCCC)CCCCCC
InChIInChI=1S/C19H42S/c1-5-8-11-14-17-20(4,18-15-12-9-6-2)19-16-13-10-7-3/h5-19H2,1-4H3
InChIKeyFQPYLIDZYFZWIM-UHFFFAOYSA-N
XLogP7.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.61
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

heptyl(trimethyl)-λ4-sulfane
CID 155014090
butyl-heptyl-dimethyl-λ4-sulfane
CID 123547553
1-methylsulfonylnonane
CID 19089493
dichloro-hexyl-methyl-λ4-sulfane
CID 142899698
hydroxy-dimethyl-octadecyl-λ4-sulfane
CID 163231362
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782
decane;heptane
CID 159049036
henoctacontane
CID 22086342
CID 161246447
CID 161246447
triacontane
CID 12535
dictane
CID 19848341

Frequently Asked Questions

What is the IUPAC name of trihexyl(methyl)-λ4-sulfane?
The IUPAC name of trihexyl(methyl)-λ4-sulfane (CID 138739733) is trihexyl(methyl)-λ4-sulfane.
What is the SMILES notation for trihexyl(methyl)-λ4-sulfane?
The canonical SMILES for trihexyl(methyl)-λ4-sulfane is CCCCCCS(C)(CCCCCC)CCCCCC.
What is the InChIKey of trihexyl(methyl)-λ4-sulfane?
The InChIKey is FQPYLIDZYFZWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H42S/c1-5-8-11-14-17-20(4,18-15-12-9-6-2)19-16-13-10-7-3/h5-19H2,1-4H3.
What are the key properties of trihexyl(methyl)-λ4-sulfane?
trihexyl(methyl)-λ4-sulfane has a molecular weight of 302.61 g/mol, XLogP of 7.16, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trihexyl(methyl)-λ4-sulfane is sourced from PubChem (CID 138739733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).