bromo-octyl-dipropyl-λ4-sulfane

C14H31BrS — CID 141102624

IUPACbromo-octyl-dipropyl-λ4-sulfane
SMILESCCCCCCCCS(Br)(CCC)CCC
InChIInChI=1S/C14H31BrS/c1-4-7-8-9-10-11-14-16(15,12-5-2)13-6-3/h4-14H2,1-3H3
InChIKeyQIABMEIZKIDRQU-UHFFFAOYSA-N
MW311.37 g/mol
LogP6.28
Rot. Bonds11

About bromo-octyl-dipropyl-λ4-sulfane

bromo-octyl-dipropyl-λ4-sulfane (PubChem CID 141102624) has the molecular formula C14H31BrS and a molecular weight of 311.37 g/mol. Its IUPAC name is bromo-octyl-dipropyl-λ4-sulfane.

Molecular Properties

Compound Namebromo-octyl-dipropyl-λ4-sulfane
PubChem CID141102624
Molecular FormulaC14H31BrS
Molecular Weight311.37 g/mol
Exact Mass310.13
IUPAC Namebromo-octyl-dipropyl-λ4-sulfane
SMILESCCCCCCCCS(Br)(CCC)CCC
InChIInChI=1S/C14H31BrS/c1-4-7-8-9-10-11-14-16(15,12-5-2)13-6-3/h4-14H2,1-3H3
InChIKeyQIABMEIZKIDRQU-UHFFFAOYSA-N
XLogP6.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.37
LogP ≤ 56.28
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

heptane-1-sulfonyl bromide
CID 22935887
trihexyl(methyl)-λ4-sulfane
CID 138739733
heptyl(trimethyl)-λ4-sulfane
CID 155014090
(1,2,3,4,5,6,7,8,9,10,11,12-13C12)dodecane
CID 71309250
dodecane;pentadecane
CID 162065772
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 bromo-octyl-dipropyl-λ4-sulfane?
The IUPAC name of bromo-octyl-dipropyl-λ4-sulfane (CID 141102624) is bromo-octyl-dipropyl-λ4-sulfane.
What is the SMILES notation for bromo-octyl-dipropyl-λ4-sulfane?
The canonical SMILES for bromo-octyl-dipropyl-λ4-sulfane is CCCCCCCCS(Br)(CCC)CCC.
What is the InChIKey of bromo-octyl-dipropyl-λ4-sulfane?
The InChIKey is QIABMEIZKIDRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31BrS/c1-4-7-8-9-10-11-14-16(15,12-5-2)13-6-3/h4-14H2,1-3H3.
What are the key properties of bromo-octyl-dipropyl-λ4-sulfane?
bromo-octyl-dipropyl-λ4-sulfane has a molecular weight of 311.37 g/mol, XLogP of 6.28, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-octyl-dipropyl-λ4-sulfane is sourced from PubChem (CID 141102624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).