N-[2,6-di(propan-2-yl)phenyl]-2-octylsulfanylacetamide

C22H37NOS — CID 15817217

IUPACN-[2,6-di(propan-2-yl)phenyl]-2-octylsulfanylacetamide
SMILESCCCCCCCCSCC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C22H37NOS/c1-6-7-8-9-10-11-15-25-16-21(24)23-22-19(17(2)3)13-12-14-20(22)18(4)5/h12-14,17-18H,6-11,15-16H2,1-5H3,(H,23,24)
InChIKeyLIUJLFREBJBCJZ-UHFFFAOYSA-N
MW363.61 g/mol
LogP6.97
Rot. Bonds12

About N-[2,6-di(propan-2-yl)phenyl]-2-octylsulfanylacetamide

N-[2,6-di(propan-2-yl)phenyl]-2-octylsulfanylacetamide (PubChem CID 15817217) has the molecular formula C22H37NOS and a molecular weight of 363.61 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-2-octylsulfanylacetamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-2-octylsulfanylacetamide
PubChem CID15817217
Molecular FormulaC22H37NOS
Molecular Weight363.61 g/mol
Exact Mass363.26
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-2-octylsulfanylacetamide
SMILESCCCCCCCCSCC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C22H37NOS/c1-6-7-8-9-10-11-15-25-16-21(24)23-22-19(17(2)3)13-12-14-20(22)18(4)5/h12-14,17-18H,6-11,15-16H2,1-5H3,(H,23,24)
InChIKeyLIUJLFREBJBCJZ-UHFFFAOYSA-N
XLogP6.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.61
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2,6-di(propan-2-yl)phenyl]-4-tetradecylsulfanylbutanamide
CID 19002325
2-(3-cyanopropylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 96695118
2-butylsulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 112781301
2-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 7574872
(Z)-N-[2,6-di(propan-2-yl)phenyl]nonadec-10-enamide
CID 71684537
N-(2-methyl-6-propan-2-ylphenyl)decanamide
CID 3411920
1-[2,6-di(propan-2-yl)phenyl]-3-octadecylurea
CID 10434973
1-[2,6-di(propan-2-yl)phenyl]-3-dodecan-2-ylurea
CID 141032891
N-[2,6-di(propan-2-yl)phenyl]-2-(furan-2-ylmethylsulfanyl)acetamide
CID 112780802
1-[2,6-di(propan-2-yl)phenyl]-3-(2-undecylpyrazol-3-yl)urea
CID 19812020
1-[2,6-di(propan-2-yl)phenyl]-3-(2-dodecyl-1,2,4-triazol-3-yl)urea
CID 10527767
2-chloro-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 2363774

Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-2-octylsulfanylacetamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-2-octylsulfanylacetamide (CID 15817217) is N-[2,6-di(propan-2-yl)phenyl]-2-octylsulfanylacetamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-2-octylsulfanylacetamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-2-octylsulfanylacetamide is CCCCCCCCSCC(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-2-octylsulfanylacetamide?
The InChIKey is LIUJLFREBJBCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NOS/c1-6-7-8-9-10-11-15-25-16-21(24)23-22-19(17(2)3)13-12-14-20(22)18(4)5/h12-14,17-18H,6-11,15-16H2,1-5H3,(H,23,24).
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-2-octylsulfanylacetamide?
N-[2,6-di(propan-2-yl)phenyl]-2-octylsulfanylacetamide has a molecular weight of 363.61 g/mol, XLogP of 6.97, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-2-octylsulfanylacetamide is sourced from PubChem (CID 15817217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).