[(2R)-hexadecan-2-yl]oxy-methyl-oxo-sulfanylidene-λ6-sulfane

C17H36O2S2 — CID 124524473

IUPAC[(2R)-hexadecan-2-yl]oxy-methyl-oxo-sulfanylidene-λ6-sulfane
SMILESCCCCCCCCCCCCCC[C@@H](C)OS(C)(=O)=S
InChIInChI=1S/C17H36O2S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)19-21(3,18)20/h17H,4-16H2,1-3H3/t17-,21?/m1/s1
InChIKeyVDLVENSMMLMOBT-OQHSHRKDSA-N
MW336.61 g/mol
LogP5.77
Rot. Bonds15

About [(2R)-hexadecan-2-yl]oxy-methyl-oxo-sulfanylidene-λ6-sulfane

[(2R)-hexadecan-2-yl]oxy-methyl-oxo-sulfanylidene-λ6-sulfane (PubChem CID 124524473) has the molecular formula C17H36O2S2 and a molecular weight of 336.61 g/mol. Its IUPAC name is [(2R)-hexadecan-2-yl]oxy-methyl-oxo-sulfanylidene-λ6-sulfane.

Molecular Properties

Compound Name[(2R)-hexadecan-2-yl]oxy-methyl-oxo-sulfanylidene-λ6-sulfane
PubChem CID124524473
Molecular FormulaC17H36O2S2
Molecular Weight336.61 g/mol
Exact Mass336.22
IUPAC Name[(2R)-hexadecan-2-yl]oxy-methyl-oxo-sulfanylidene-λ6-sulfane
SMILESCCCCCCCCCCCCCC[C@@H](C)OS(C)(=O)=S
InChIInChI=1S/C17H36O2S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)19-21(3,18)20/h17H,4-16H2,1-3H3/t17-,21?/m1/s1
InChIKeyVDLVENSMMLMOBT-OQHSHRKDSA-N
XLogP5.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.61
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2R)-hexadecan-2-yl]oxy-methyl-oxo-sulfanylidene-λ6-sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-octan-2-yl]oxy-octyl-oxo-sulfanylidene-λ6-sulfane
CID 124674172
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
pentadecan-2-yloxy hydrogen sulfate
CID 141299073
[(Z,2R)-heptadec-12-en-2-yl] methanesulfonate
CID 118938830
heptatriacontan-19-yl methanesulfonate
CID 59202246
nonacosan-11-yl methanesulfonate
CID 162497235
nonadecan-2-yl benzenesulfonate
CID 140728103

Frequently Asked Questions

What is the IUPAC name of [(2R)-hexadecan-2-yl]oxy-methyl-oxo-sulfanylidene-λ6-sulfane?
The IUPAC name of [(2R)-hexadecan-2-yl]oxy-methyl-oxo-sulfanylidene-λ6-sulfane (CID 124524473) is [(2R)-hexadecan-2-yl]oxy-methyl-oxo-sulfanylidene-λ6-sulfane.
What is the SMILES notation for [(2R)-hexadecan-2-yl]oxy-methyl-oxo-sulfanylidene-λ6-sulfane?
The canonical SMILES for [(2R)-hexadecan-2-yl]oxy-methyl-oxo-sulfanylidene-λ6-sulfane is CCCCCCCCCCCCCC[C@@H](C)OS(C)(=O)=S.
What is the InChIKey of [(2R)-hexadecan-2-yl]oxy-methyl-oxo-sulfanylidene-λ6-sulfane?
The InChIKey is VDLVENSMMLMOBT-OQHSHRKDSA-N. The full InChI is InChI=1S/C17H36O2S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)19-21(3,18)20/h17H,4-16H2,1-3H3/t17-,21?/m1/s1.
What are the key properties of [(2R)-hexadecan-2-yl]oxy-methyl-oxo-sulfanylidene-λ6-sulfane?
[(2R)-hexadecan-2-yl]oxy-methyl-oxo-sulfanylidene-λ6-sulfane has a molecular weight of 336.61 g/mol, XLogP of 5.77, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-hexadecan-2-yl]oxy-methyl-oxo-sulfanylidene-λ6-sulfane is sourced from PubChem (CID 124524473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).