hydroxy-methylidene-oxo-tridecan-7-yl-λ6-sulfane

C14H30O2S — CID 87946093

IUPAChydroxy-methylidene-oxo-tridecan-7-yl-λ6-sulfane
SMILESC=S(=O)(O)C(CCCCCC)CCCCCC
InChIInChI=1S/C14H30O2S/c1-4-6-8-10-12-14(17(3,15)16)13-11-9-7-5-2/h14H,3-13H2,1-2H3,(H,15,16)
InChIKeyBLCVHFRRGSJPPO-UHFFFAOYSA-N
MW262.46 g/mol
LogP4.49
Rot. Bonds11

About hydroxy-methylidene-oxo-tridecan-7-yl-λ6-sulfane

hydroxy-methylidene-oxo-tridecan-7-yl-λ6-sulfane (PubChem CID 87946093) has the molecular formula C14H30O2S and a molecular weight of 262.46 g/mol. Its IUPAC name is hydroxy-methylidene-oxo-tridecan-7-yl-λ6-sulfane.

Molecular Properties

Compound Namehydroxy-methylidene-oxo-tridecan-7-yl-λ6-sulfane
PubChem CID87946093
Molecular FormulaC14H30O2S
Molecular Weight262.46 g/mol
Exact Mass262.20
IUPAC Namehydroxy-methylidene-oxo-tridecan-7-yl-λ6-sulfane
SMILESC=S(=O)(O)C(CCCCCC)CCCCCC
InChIInChI=1S/C14H30O2S/c1-4-6-8-10-12-14(17(3,15)16)13-11-9-7-5-2/h14H,3-13H2,1-2H3,(H,15,16)
InChIKeyBLCVHFRRGSJPPO-UHFFFAOYSA-N
XLogP4.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.46
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

heptatriacontane-12-sulfonic acid
CID 175166890
octadecane-9-sulfonic acid
CID 19700233
tritetracontane-14-sulfonic acid
CID 151699628
docosane-11-sulfonic acid
CID 175254897
pentacosane-11-sulfonic acid
CID 175161777
dodecane-5-sulfonic acid
CID 87491021
1-aminopentadecane-2-sulfonic acid
CID 19067551
icosane-9-sulfonic acid;prop-2-en-1-amine
CID 175529168
sodium;hexadecane-4,7-disulfonic acid;hydride
CID 174804373
tridecane-6-sulfonate
CID 140615797
pentacosan-13-amine;sulfuric acid
CID 135341364
sulfuric acid;trihexyl(methyl)phosphanium
CID 118386562

Frequently Asked Questions

What is the IUPAC name of hydroxy-methylidene-oxo-tridecan-7-yl-λ6-sulfane?
The IUPAC name of hydroxy-methylidene-oxo-tridecan-7-yl-λ6-sulfane (CID 87946093) is hydroxy-methylidene-oxo-tridecan-7-yl-λ6-sulfane.
What is the SMILES notation for hydroxy-methylidene-oxo-tridecan-7-yl-λ6-sulfane?
The canonical SMILES for hydroxy-methylidene-oxo-tridecan-7-yl-λ6-sulfane is C=S(=O)(O)C(CCCCCC)CCCCCC.
What is the InChIKey of hydroxy-methylidene-oxo-tridecan-7-yl-λ6-sulfane?
The InChIKey is BLCVHFRRGSJPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O2S/c1-4-6-8-10-12-14(17(3,15)16)13-11-9-7-5-2/h14H,3-13H2,1-2H3,(H,15,16).
What are the key properties of hydroxy-methylidene-oxo-tridecan-7-yl-λ6-sulfane?
hydroxy-methylidene-oxo-tridecan-7-yl-λ6-sulfane has a molecular weight of 262.46 g/mol, XLogP of 4.49, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-methylidene-oxo-tridecan-7-yl-λ6-sulfane is sourced from PubChem (CID 87946093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).