butyl-heptyl-dimethyl-λ4-sulfane

C13H30S — CID 123547553

IUPACbutyl-heptyl-dimethyl-λ4-sulfane
SMILESCCCCCCCS(C)(C)CCCC
InChIInChI=1S/C13H30S/c1-5-7-9-10-11-13-14(3,4)12-8-6-2/h5-13H2,1-4H3
InChIKeyMIGWCGOVFUBEHP-UHFFFAOYSA-N
MW218.45 g/mol
LogP4.82
Rot. Bonds9

About butyl-heptyl-dimethyl-λ4-sulfane

butyl-heptyl-dimethyl-λ4-sulfane (PubChem CID 123547553) has the molecular formula C13H30S and a molecular weight of 218.45 g/mol. Its IUPAC name is butyl-heptyl-dimethyl-λ4-sulfane.

Molecular Properties

Compound Namebutyl-heptyl-dimethyl-λ4-sulfane
PubChem CID123547553
Molecular FormulaC13H30S
Molecular Weight218.45 g/mol
Exact Mass218.21
IUPAC Namebutyl-heptyl-dimethyl-λ4-sulfane
SMILESCCCCCCCS(C)(C)CCCC
InChIInChI=1S/C13H30S/c1-5-7-9-10-11-13-14(3,4)12-8-6-2/h5-13H2,1-4H3
InChIKeyMIGWCGOVFUBEHP-UHFFFAOYSA-N
XLogP4.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.45
LogP ≤ 54.82
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

3-[dimethyl(octadecyl)-λ4-sulfanyl]propan-1-ol
CID 152716208
trihexyl(methyl)-λ4-sulfane
CID 138739733
heptyl(trimethyl)-λ4-sulfane
CID 155014090
butyl-dihexyl-iodo-λ4-sulfane
CID 141102375
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

Frequently Asked Questions

What is the IUPAC name of butyl-heptyl-dimethyl-λ4-sulfane?
The IUPAC name of butyl-heptyl-dimethyl-λ4-sulfane (CID 123547553) is butyl-heptyl-dimethyl-λ4-sulfane.
What is the SMILES notation for butyl-heptyl-dimethyl-λ4-sulfane?
The canonical SMILES for butyl-heptyl-dimethyl-λ4-sulfane is CCCCCCCS(C)(C)CCCC.
What is the InChIKey of butyl-heptyl-dimethyl-λ4-sulfane?
The InChIKey is MIGWCGOVFUBEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30S/c1-5-7-9-10-11-13-14(3,4)12-8-6-2/h5-13H2,1-4H3.
What are the key properties of butyl-heptyl-dimethyl-λ4-sulfane?
butyl-heptyl-dimethyl-λ4-sulfane has a molecular weight of 218.45 g/mol, XLogP of 4.82, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-heptyl-dimethyl-λ4-sulfane is sourced from PubChem (CID 123547553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).