3,3-dimethylbutyl 6-sulfanylhexyl hydrogen phosphate

C12H27O4PS — CID 158363814

IUPAC3,3-dimethylbutyl 6-sulfanylhexyl hydrogen phosphate
SMILESCC(C)(C)CCOP(=O)(O)OCCCCCCS
InChIInChI=1S/C12H27O4PS/c1-12(2,3)8-10-16-17(13,14)15-9-6-4-5-7-11-18/h18H,4-11H2,1-3H3,(H,13,14)
InChIKeyFVVCLEQESKOOHB-UHFFFAOYSA-N
MW298.39 g/mol
LogP4.05
Rot. Bonds10

About 3,3-dimethylbutyl 6-sulfanylhexyl hydrogen phosphate

3,3-dimethylbutyl 6-sulfanylhexyl hydrogen phosphate (PubChem CID 158363814) has the molecular formula C12H27O4PS and a molecular weight of 298.39 g/mol. Its IUPAC name is 3,3-dimethylbutyl 6-sulfanylhexyl hydrogen phosphate.

Molecular Properties

Compound Name3,3-dimethylbutyl 6-sulfanylhexyl hydrogen phosphate
PubChem CID158363814
Molecular FormulaC12H27O4PS
Molecular Weight298.39 g/mol
Exact Mass298.14
IUPAC Name3,3-dimethylbutyl 6-sulfanylhexyl hydrogen phosphate
SMILESCC(C)(C)CCOP(=O)(O)OCCCCCCS
InChIInChI=1S/C12H27O4PS/c1-12(2,3)8-10-16-17(13,14)15-9-6-4-5-7-11-18/h18H,4-11H2,1-3H3,(H,13,14)
InChIKeyFVVCLEQESKOOHB-UHFFFAOYSA-N
XLogP4.05
TPSA55.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[hydroxy(11-sulfanylundecoxy)phosphoryl]oxyethyl-trimethylazanium
CID 100986698
methyl(6-sulfanylhexoxy)phosphinic acid
CID 59539997
34-sulfanyltetratriacontyl dihydrogen phosphate
CID 87681272
bis(6-hydroxy-5,5-dimethylhexyl) hydrogen phosphate
CID 11638943
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
2-[hydroxy-[2-[2-(12-sulfanyldodecoxy)ethoxy]ethoxy]phosphoryl]oxyethyl-trimethylazanium
CID 101469769
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312
didodecyl hydrogen phosphate;nickel
CID 87136164
decyl propyl hydrogen phosphate
CID 87587050
butyl heptyl hydrogen phosphate
CID 86151412

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 6-sulfanylhexyl hydrogen phosphate?
The IUPAC name of 3,3-dimethylbutyl 6-sulfanylhexyl hydrogen phosphate (CID 158363814) is 3,3-dimethylbutyl 6-sulfanylhexyl hydrogen phosphate.
What is the SMILES notation for 3,3-dimethylbutyl 6-sulfanylhexyl hydrogen phosphate?
The canonical SMILES for 3,3-dimethylbutyl 6-sulfanylhexyl hydrogen phosphate is CC(C)(C)CCOP(=O)(O)OCCCCCCS.
What is the InChIKey of 3,3-dimethylbutyl 6-sulfanylhexyl hydrogen phosphate?
The InChIKey is FVVCLEQESKOOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27O4PS/c1-12(2,3)8-10-16-17(13,14)15-9-6-4-5-7-11-18/h18H,4-11H2,1-3H3,(H,13,14).
What are the key properties of 3,3-dimethylbutyl 6-sulfanylhexyl hydrogen phosphate?
3,3-dimethylbutyl 6-sulfanylhexyl hydrogen phosphate has a molecular weight of 298.39 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 6-sulfanylhexyl hydrogen phosphate is sourced from PubChem (CID 158363814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).