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

C24H51F3OS2 — CID 162744341

IUPACethane;12-(3-ethoxypropylsulfanyl)dodecyl-dimethyl-(3,3,3-trifluoropropyl)-λ4-sulfane
SMILESCC.CCOCCCSCCCCCCCCCCCCS(C)(C)CCC(F)(F)F
InChIInChI=1S/C22H45F3OS2.C2H6/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;1-2/h4-21H2,1-3H3;1-2H3
InChIKeyAQDWCZQIKREQBR-UHFFFAOYSA-N
MW476.80 g/mol
LogP9.09
Rot. Bonds20

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

ethane;12-(3-ethoxypropylsulfanyl)dodecyl-dimethyl-(3,3,3-trifluoropropyl)-λ4-sulfane (PubChem CID 162744341) has the molecular formula C24H51F3OS2 and a molecular weight of 476.80 g/mol. Its IUPAC name is ethane;12-(3-ethoxypropylsulfanyl)dodecyl-dimethyl-(3,3,3-trifluoropropyl)-λ4-sulfane.

Molecular Properties

Compound Nameethane;12-(3-ethoxypropylsulfanyl)dodecyl-dimethyl-(3,3,3-trifluoropropyl)-λ4-sulfane
PubChem CID162744341
Molecular FormulaC24H51F3OS2
Molecular Weight476.80 g/mol
Exact Mass476.33
IUPAC Nameethane;12-(3-ethoxypropylsulfanyl)dodecyl-dimethyl-(3,3,3-trifluoropropyl)-λ4-sulfane
SMILESCC.CCOCCCSCCCCCCCCCCCCS(C)(C)CCC(F)(F)F
InChIInChI=1S/C22H45F3OS2.C2H6/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;1-2/h4-21H2,1-3H3;1-2H3
InChIKeyAQDWCZQIKREQBR-UHFFFAOYSA-N
XLogP9.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.80
LogP ≤ 59.09
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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Frequently Asked Questions

What is the IUPAC name of ethane;12-(3-ethoxypropylsulfanyl)dodecyl-dimethyl-(3,3,3-trifluoropropyl)-λ4-sulfane?
The IUPAC name of ethane;12-(3-ethoxypropylsulfanyl)dodecyl-dimethyl-(3,3,3-trifluoropropyl)-λ4-sulfane (CID 162744341) is ethane;12-(3-ethoxypropylsulfanyl)dodecyl-dimethyl-(3,3,3-trifluoropropyl)-λ4-sulfane.
What is the SMILES notation for ethane;12-(3-ethoxypropylsulfanyl)dodecyl-dimethyl-(3,3,3-trifluoropropyl)-λ4-sulfane?
The canonical SMILES for ethane;12-(3-ethoxypropylsulfanyl)dodecyl-dimethyl-(3,3,3-trifluoropropyl)-λ4-sulfane is CC.CCOCCCSCCCCCCCCCCCCS(C)(C)CCC(F)(F)F.
What is the InChIKey of ethane;12-(3-ethoxypropylsulfanyl)dodecyl-dimethyl-(3,3,3-trifluoropropyl)-λ4-sulfane?
The InChIKey is AQDWCZQIKREQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45F3OS2.C2H6/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;1-2/h4-21H2,1-3H3;1-2H3.
What are the key properties of ethane;12-(3-ethoxypropylsulfanyl)dodecyl-dimethyl-(3,3,3-trifluoropropyl)-λ4-sulfane?
ethane;12-(3-ethoxypropylsulfanyl)dodecyl-dimethyl-(3,3,3-trifluoropropyl)-λ4-sulfane has a molecular weight of 476.80 g/mol, XLogP of 9.09, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;12-(3-ethoxypropylsulfanyl)dodecyl-dimethyl-(3,3,3-trifluoropropyl)-λ4-sulfane is sourced from PubChem (CID 162744341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).