1,1,1,2,2-pentadeuterio-16-(3-propan-2-yloxypropylsulfanyl)hexadecane

C22H46OS — CID 170689103

IUPAC1,1,1,2,2-pentadeuterio-16-(3-propan-2-yloxypropylsulfanyl)hexadecane
SMILES[2H]C([2H])([2H])C([2H])([2H])CCCCCCCCCCCCCCSCCCOC(C)C
InChIInChI=1S/C22H46OS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21-18-19-23-22(2)3/h22H,4-21H2,1-3H3/i1D3,4D2
InChIKeyGEDQHBPLJKUYEG-SGEUAGPISA-N
MW363.71 g/mol
LogP8.02
Rot. Bonds21

About 1,1,1,2,2-pentadeuterio-16-(3-propan-2-yloxypropylsulfanyl)hexadecane

1,1,1,2,2-pentadeuterio-16-(3-propan-2-yloxypropylsulfanyl)hexadecane (PubChem CID 170689103) has the molecular formula C22H46OS and a molecular weight of 363.71 g/mol. Its IUPAC name is 1,1,1,2,2-pentadeuterio-16-(3-propan-2-yloxypropylsulfanyl)hexadecane.

Molecular Properties

Compound Name1,1,1,2,2-pentadeuterio-16-(3-propan-2-yloxypropylsulfanyl)hexadecane
PubChem CID170689103
Molecular FormulaC22H46OS
Molecular Weight363.71 g/mol
Exact Mass363.36
IUPAC Name1,1,1,2,2-pentadeuterio-16-(3-propan-2-yloxypropylsulfanyl)hexadecane
SMILES[2H]C([2H])([2H])C([2H])([2H])CCCCCCCCCCCCCCSCCCOC(C)C
InChIInChI=1S/C22H46OS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21-18-19-23-22(2)3/h22H,4-21H2,1-3H3/i1D3,4D2
InChIKeyGEDQHBPLJKUYEG-SGEUAGPISA-N
XLogP8.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.71
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(2-propan-2-yloxyethylsulfanyl)ethylsulfanyl]ethoxy]propane
CID 155415621
3-propan-2-yloxypropyl thiohypofluorite
CID 146245926
12-(3-propan-2-yloxypropylsulfanyl)dodecylcyclohexane
CID 170688887
1,6-di(propan-2-yloxy)hexane
CID 10899702
1,1,1-trifluoro-17-(2-propan-2-yloxyethylsulfanyl)heptadecane
CID 170688924
dimethyl-[12-(3-propan-2-yloxypropylsulfanyl)dodecyl]-(3,3,3-trifluoropropyl)silane
CID 170689056
1-methyl-1-[13-(3-propan-2-yloxypropylsulfanyl)tridec-1-ynyl]siletane
CID 170689215
dimethyl-(2-methylpropyl)-[12-(3-propan-2-yloxypropylsulfanyl)dodec-1-ynyl]silane
CID 170688984
N-[2-(3-methoxypropylsulfanyl)ethyl]-3-propan-2-yloxypropan-1-amine
CID 63857445
1-fluoro-3-[12-(3-propan-2-yloxypropylsulfanyl)dodecyl]benzene
CID 170689061
dimethyl-(2,3,4,5,6-pentafluorophenyl)-[12-(2-propan-2-yloxyethylsulfanyl)dodecyl]silane
CID 170688805
1-tert-butyl-4-[10-(3-propan-2-yloxypropylsulfanyl)dec-1-ynyl]benzene
CID 170689118

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2-pentadeuterio-16-(3-propan-2-yloxypropylsulfanyl)hexadecane?
The IUPAC name of 1,1,1,2,2-pentadeuterio-16-(3-propan-2-yloxypropylsulfanyl)hexadecane (CID 170689103) is 1,1,1,2,2-pentadeuterio-16-(3-propan-2-yloxypropylsulfanyl)hexadecane.
What is the SMILES notation for 1,1,1,2,2-pentadeuterio-16-(3-propan-2-yloxypropylsulfanyl)hexadecane?
The canonical SMILES for 1,1,1,2,2-pentadeuterio-16-(3-propan-2-yloxypropylsulfanyl)hexadecane is [2H]C([2H])([2H])C([2H])([2H])CCCCCCCCCCCCCCSCCCOC(C)C.
What is the InChIKey of 1,1,1,2,2-pentadeuterio-16-(3-propan-2-yloxypropylsulfanyl)hexadecane?
The InChIKey is GEDQHBPLJKUYEG-SGEUAGPISA-N. The full InChI is InChI=1S/C22H46OS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21-18-19-23-22(2)3/h22H,4-21H2,1-3H3/i1D3,4D2.
What are the key properties of 1,1,1,2,2-pentadeuterio-16-(3-propan-2-yloxypropylsulfanyl)hexadecane?
1,1,1,2,2-pentadeuterio-16-(3-propan-2-yloxypropylsulfanyl)hexadecane has a molecular weight of 363.71 g/mol, XLogP of 8.02, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2-pentadeuterio-16-(3-propan-2-yloxypropylsulfanyl)hexadecane is sourced from PubChem (CID 170689103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).