12-(3-ethoxypropylsulfanyl)dodecyl-dimethyl-(3,3,3-trifluoropropyl)-λ4-sulfane

C22H45F3OS2 — CID 162744342

IUPAC12-(3-ethoxypropylsulfanyl)dodecyl-dimethyl-(3,3,3-trifluoropropyl)-λ4-sulfane
SMILESCCOCCCSCCCCCCCCCCCCS(C)(C)CCC(F)(F)F
InChIInChI=1S/C22H45F3OS2/c1-4-26-17-15-19-27-18-13-11-9-7-5-6-8-10-12-14-20-28(2,3)21-16-22(23,24)25/h4-21H2,1-3H3
InChIKeyUHXWCHBJZJVHDH-UHFFFAOYSA-N
MW446.73 g/mol
LogP8.06
Rot. Bonds20

About 12-(3-ethoxypropylsulfanyl)dodecyl-dimethyl-(3,3,3-trifluoropropyl)-λ4-sulfane

12-(3-ethoxypropylsulfanyl)dodecyl-dimethyl-(3,3,3-trifluoropropyl)-λ4-sulfane (PubChem CID 162744342) has the molecular formula C22H45F3OS2 and a molecular weight of 446.73 g/mol. Its IUPAC name is 12-(3-ethoxypropylsulfanyl)dodecyl-dimethyl-(3,3,3-trifluoropropyl)-λ4-sulfane.

Molecular Properties

Compound Name12-(3-ethoxypropylsulfanyl)dodecyl-dimethyl-(3,3,3-trifluoropropyl)-λ4-sulfane
PubChem CID162744342
Molecular FormulaC22H45F3OS2
Molecular Weight446.73 g/mol
Exact Mass446.29
IUPAC Name12-(3-ethoxypropylsulfanyl)dodecyl-dimethyl-(3,3,3-trifluoropropyl)-λ4-sulfane
SMILESCCOCCCSCCCCCCCCCCCCS(C)(C)CCC(F)(F)F
InChIInChI=1S/C22H45F3OS2/c1-4-26-17-15-19-27-18-13-11-9-7-5-6-8-10-12-14-20-28(2,3)21-16-22(23,24)25/h4-21H2,1-3H3
InChIKeyUHXWCHBJZJVHDH-UHFFFAOYSA-N
XLogP8.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.73
LogP ≤ 58.06
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

1-butoxy-6-(3,3,3-trifluoropropylsulfanyl)hexane
CID 59366551
N-(3-ethoxypropyl)-3,3,3-trifluoropropane-1-sulfonamide
CID 99802931
2-(3-ethoxypropylsulfanyl)ethanesulfonic acid
CID 118248625
2-(3-ethoxypropylsulfanyl)ethanamine
CID 65175244
N-(3-ethoxypropyl)-4,4,4-trifluorobutan-1-amine
CID 115513495
1,1,1-trifluoro-17-(2-propan-2-yloxyethylsulfanyl)heptadecane
CID 170688924
2-(7,7,7-trifluoroheptylsulfanyl)ethyl acetate
CID 174721857
3-ethoxy-N-[2-(3,3,3-trifluoropropoxy)ethyl]propan-1-amine
CID 82958428
1-[3-[3-(3-dodecylsulfanylpropoxy)-2,2-bis(3-dodecylsulfanylpropoxymethyl)propoxy]propylsulfanyl]dodecane
CID 57178189
1-ethoxy-2-[2-[2-[2-(2-ethoxyethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethane
CID 5171446
1-[2-(2-octylsulfanylethoxy)ethylsulfanyl]octane
CID 175705255
3-ethoxy-N-[2-(3-methoxypropylsulfanyl)ethyl]propan-1-amine
CID 63856708

Frequently Asked Questions

What is the IUPAC name of 12-(3-ethoxypropylsulfanyl)dodecyl-dimethyl-(3,3,3-trifluoropropyl)-λ4-sulfane?
The IUPAC name of 12-(3-ethoxypropylsulfanyl)dodecyl-dimethyl-(3,3,3-trifluoropropyl)-λ4-sulfane (CID 162744342) is 12-(3-ethoxypropylsulfanyl)dodecyl-dimethyl-(3,3,3-trifluoropropyl)-λ4-sulfane.
What is the SMILES notation for 12-(3-ethoxypropylsulfanyl)dodecyl-dimethyl-(3,3,3-trifluoropropyl)-λ4-sulfane?
The canonical SMILES for 12-(3-ethoxypropylsulfanyl)dodecyl-dimethyl-(3,3,3-trifluoropropyl)-λ4-sulfane is CCOCCCSCCCCCCCCCCCCS(C)(C)CCC(F)(F)F.
What is the InChIKey of 12-(3-ethoxypropylsulfanyl)dodecyl-dimethyl-(3,3,3-trifluoropropyl)-λ4-sulfane?
The InChIKey is UHXWCHBJZJVHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45F3OS2/c1-4-26-17-15-19-27-18-13-11-9-7-5-6-8-10-12-14-20-28(2,3)21-16-22(23,24)25/h4-21H2,1-3H3.
What are the key properties of 12-(3-ethoxypropylsulfanyl)dodecyl-dimethyl-(3,3,3-trifluoropropyl)-λ4-sulfane?
12-(3-ethoxypropylsulfanyl)dodecyl-dimethyl-(3,3,3-trifluoropropyl)-λ4-sulfane has a molecular weight of 446.73 g/mol, XLogP of 8.06, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-ethoxypropylsulfanyl)dodecyl-dimethyl-(3,3,3-trifluoropropyl)-λ4-sulfane is sourced from PubChem (CID 162744342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).