N-[2-[2-[2-(butanethioylamino)ethoxy]ethoxy]ethyl]-2-[2-[1,1-difluoro-2-oxo-5-[2-(4-sulfanylideneheptoxy)ethoxy]pentoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroacetamide

C28H44F8N2O8S2 — CID 161136273

IUPACN-[2-[2-[2-(butanethioylamino)ethoxy]ethoxy]ethyl]-2-[2-[1,1-difluoro-2-oxo-5-[2-(4-sulfanylideneheptoxy)ethoxy]pentoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroacetamide
SMILESCCCC(=S)CCCOCCOCCCC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(=O)NCCOCCOCCNC(=S)CCC
InChIInChI=1S/C28H44F8N2O8S2/c1-3-7-21(47)9-5-13-41-17-18-42-14-6-10-22(39)25(29,30)45-27(33,34)28(35,36)46-26(31,32)24(40)38-12-16-44-20-19-43-15-11-37-23(48)8-4-2/h3-20H2,1-2H3,(H,37,48)(H,38,40)
InChIKeyUMVMNUAKIOBCRL-UHFFFAOYSA-N
MW752.78 g/mol
LogP5.59
Rot. Bonds31

About N-[2-[2-[2-(butanethioylamino)ethoxy]ethoxy]ethyl]-2-[2-[1,1-difluoro-2-oxo-5-[2-(4-sulfanylideneheptoxy)ethoxy]pentoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroacetamide

N-[2-[2-[2-(butanethioylamino)ethoxy]ethoxy]ethyl]-2-[2-[1,1-difluoro-2-oxo-5-[2-(4-sulfanylideneheptoxy)ethoxy]pentoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroacetamide (PubChem CID 161136273) has the molecular formula C28H44F8N2O8S2 and a molecular weight of 752.78 g/mol. Its IUPAC name is N-[2-[2-[2-(butanethioylamino)ethoxy]ethoxy]ethyl]-2-[2-[1,1-difluoro-2-oxo-5-[2-(4-sulfanylideneheptoxy)ethoxy]pentoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-[2-[2-[2-(butanethioylamino)ethoxy]ethoxy]ethyl]-2-[2-[1,1-difluoro-2-oxo-5-[2-(4-sulfanylideneheptoxy)ethoxy]pentoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroacetamide
PubChem CID161136273
Molecular FormulaC28H44F8N2O8S2
Molecular Weight752.78 g/mol
Exact Mass752.24
IUPAC NameN-[2-[2-[2-(butanethioylamino)ethoxy]ethoxy]ethyl]-2-[2-[1,1-difluoro-2-oxo-5-[2-(4-sulfanylideneheptoxy)ethoxy]pentoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroacetamide
SMILESCCCC(=S)CCCOCCOCCCC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(=O)NCCOCCOCCNC(=S)CCC
InChIInChI=1S/C28H44F8N2O8S2/c1-3-7-21(47)9-5-13-41-17-18-42-14-6-10-22(39)25(29,30)45-27(33,34)28(35,36)46-26(31,32)24(40)38-12-16-44-20-19-43-15-11-37-23(48)8-4-2/h3-20H2,1-2H3,(H,37,48)(H,38,40)
InChIKeyUMVMNUAKIOBCRL-UHFFFAOYSA-N
XLogP5.59
TPSA113.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.78
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-[1,1-difluoro-2-oxo-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-oxopentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]-1,1,2,2-tetrafluoroethoxy]-N,N-diethyl-2,2-difluoroacetamide
CID 161440423
5-(2-butoxyethoxy)-1,1,1-trifluoropentan-2-one
CID 157126215
N-[2-[2-(5,5-dimethyl-4-oxohexoxy)ethoxy]ethyl]-2,2-dimethylpropanethioamide
CID 157264634
1,1-difluoro-1-methoxy-5-propoxypentan-2-one
CID 162217486
N-(2-butoxyethyl)-2-methyl-2-(methylamino)propanamide
CID 62847103
N-[2-(2-butoxyethoxy)ethyl]acetamide;ethane
CID 163393772
N-[2-(2-butoxyethoxy)ethyl]propanamide
CID 153105198
4,4-dimethyl-N-[2-[2-(4-oxononadecoxy)ethoxy]ethyl]pentanamide
CID 58070977
2-(2-hexoxyethoxy)ethylcarbamic acid
CID 90014207
1-(2-butoxyethyl)-3-propylthiourea
CID 115595496
N-[2-(2-propoxyethoxy)ethyl]butanamide
CID 88853938
2-carbamothioyl-2-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentanamide
CID 63828492

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(butanethioylamino)ethoxy]ethoxy]ethyl]-2-[2-[1,1-difluoro-2-oxo-5-[2-(4-sulfanylideneheptoxy)ethoxy]pentoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroacetamide?
The IUPAC name of N-[2-[2-[2-(butanethioylamino)ethoxy]ethoxy]ethyl]-2-[2-[1,1-difluoro-2-oxo-5-[2-(4-sulfanylideneheptoxy)ethoxy]pentoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroacetamide (CID 161136273) is N-[2-[2-[2-(butanethioylamino)ethoxy]ethoxy]ethyl]-2-[2-[1,1-difluoro-2-oxo-5-[2-(4-sulfanylideneheptoxy)ethoxy]pentoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroacetamide.
What is the SMILES notation for N-[2-[2-[2-(butanethioylamino)ethoxy]ethoxy]ethyl]-2-[2-[1,1-difluoro-2-oxo-5-[2-(4-sulfanylideneheptoxy)ethoxy]pentoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroacetamide?
The canonical SMILES for N-[2-[2-[2-(butanethioylamino)ethoxy]ethoxy]ethyl]-2-[2-[1,1-difluoro-2-oxo-5-[2-(4-sulfanylideneheptoxy)ethoxy]pentoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroacetamide is CCCC(=S)CCCOCCOCCCC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(=O)NCCOCCOCCNC(=S)CCC.
What is the InChIKey of N-[2-[2-[2-(butanethioylamino)ethoxy]ethoxy]ethyl]-2-[2-[1,1-difluoro-2-oxo-5-[2-(4-sulfanylideneheptoxy)ethoxy]pentoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroacetamide?
The InChIKey is UMVMNUAKIOBCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44F8N2O8S2/c1-3-7-21(47)9-5-13-41-17-18-42-14-6-10-22(39)25(29,30)45-27(33,34)28(35,36)46-26(31,32)24(40)38-12-16-44-20-19-43-15-11-37-23(48)8-4-2/h3-20H2,1-2H3,(H,37,48)(H,38,40).
What are the key properties of N-[2-[2-[2-(butanethioylamino)ethoxy]ethoxy]ethyl]-2-[2-[1,1-difluoro-2-oxo-5-[2-(4-sulfanylideneheptoxy)ethoxy]pentoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroacetamide?
N-[2-[2-[2-(butanethioylamino)ethoxy]ethoxy]ethyl]-2-[2-[1,1-difluoro-2-oxo-5-[2-(4-sulfanylideneheptoxy)ethoxy]pentoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroacetamide has a molecular weight of 752.78 g/mol, XLogP of 5.59, 31 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-(butanethioylamino)ethoxy]ethoxy]ethyl]-2-[2-[1,1-difluoro-2-oxo-5-[2-(4-sulfanylideneheptoxy)ethoxy]pentoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroacetamide is sourced from PubChem (CID 161136273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).