[(2R)-octan-2-yl]oxy-octyl-oxo-sulfanylidene-λ6-sulfane

C16H34O2S2 — CID 124674172

IUPAC[(2R)-octan-2-yl]oxy-octyl-oxo-sulfanylidene-λ6-sulfane
SMILESCCCCCCCCS(=O)(=S)O[C@H](C)CCCCCC
InChIInChI=1S/C16H34O2S2/c1-4-6-8-10-11-13-15-20(17,19)18-16(3)14-12-9-7-5-2/h16H,4-15H2,1-3H3/t16-,20?/m1/s1
InChIKeyQVNMUKSYUVMZNO-QRIPLOBPSA-N
MW322.58 g/mol
LogP5.38
Rot. Bonds14

About [(2R)-octan-2-yl]oxy-octyl-oxo-sulfanylidene-λ6-sulfane

[(2R)-octan-2-yl]oxy-octyl-oxo-sulfanylidene-λ6-sulfane (PubChem CID 124674172) has the molecular formula C16H34O2S2 and a molecular weight of 322.58 g/mol. Its IUPAC name is [(2R)-octan-2-yl]oxy-octyl-oxo-sulfanylidene-λ6-sulfane.

Molecular Properties

Compound Name[(2R)-octan-2-yl]oxy-octyl-oxo-sulfanylidene-λ6-sulfane
PubChem CID124674172
Molecular FormulaC16H34O2S2
Molecular Weight322.58 g/mol
Exact Mass322.20
IUPAC Name[(2R)-octan-2-yl]oxy-octyl-oxo-sulfanylidene-λ6-sulfane
SMILESCCCCCCCCS(=O)(=S)O[C@H](C)CCCCCC
InChIInChI=1S/C16H34O2S2/c1-4-6-8-10-11-13-15-20(17,19)18-16(3)14-12-9-7-5-2/h16H,4-15H2,1-3H3/t16-,20?/m1/s1
InChIKeyQVNMUKSYUVMZNO-QRIPLOBPSA-N
XLogP5.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.58
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-hexadecan-2-yl]oxy-methyl-oxo-sulfanylidene-λ6-sulfane
CID 124524473
octan-2-yl ethanesulfonate
CID 89439714
[(2R)-dodecan-2-yl] hydrogen sulfate
CID 101191211
heptan-2-yl ethanesulfonate
CID 89439773
potassium octan-2-yl sulfate
CID 101286744
azanium dodecan-2-yl sulfate
CID 141333110
2-nitrosulfonyloxyoctane
CID 174611671
nonadecan-2-yl benzenesulfonate
CID 140728103
CID 57376593
CID 57376593
trimethyl(3-octan-2-yloxysulfonylpropyl)azanium iodide
CID 134881010
[(2S)-octan-2-yl] 2-methylbenzenesulfonate
CID 88517685
N-dodecan-2-yloxysulfonylcarbamate
CID 19796839

Frequently Asked Questions

What is the IUPAC name of [(2R)-octan-2-yl]oxy-octyl-oxo-sulfanylidene-λ6-sulfane?
The IUPAC name of [(2R)-octan-2-yl]oxy-octyl-oxo-sulfanylidene-λ6-sulfane (CID 124674172) is [(2R)-octan-2-yl]oxy-octyl-oxo-sulfanylidene-λ6-sulfane.
What is the SMILES notation for [(2R)-octan-2-yl]oxy-octyl-oxo-sulfanylidene-λ6-sulfane?
The canonical SMILES for [(2R)-octan-2-yl]oxy-octyl-oxo-sulfanylidene-λ6-sulfane is CCCCCCCCS(=O)(=S)O[C@H](C)CCCCCC.
What is the InChIKey of [(2R)-octan-2-yl]oxy-octyl-oxo-sulfanylidene-λ6-sulfane?
The InChIKey is QVNMUKSYUVMZNO-QRIPLOBPSA-N. The full InChI is InChI=1S/C16H34O2S2/c1-4-6-8-10-11-13-15-20(17,19)18-16(3)14-12-9-7-5-2/h16H,4-15H2,1-3H3/t16-,20?/m1/s1.
What are the key properties of [(2R)-octan-2-yl]oxy-octyl-oxo-sulfanylidene-λ6-sulfane?
[(2R)-octan-2-yl]oxy-octyl-oxo-sulfanylidene-λ6-sulfane has a molecular weight of 322.58 g/mol, XLogP of 5.38, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-octan-2-yl]oxy-octyl-oxo-sulfanylidene-λ6-sulfane is sourced from PubChem (CID 124674172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).