1-[(1R)-1-dodecylsulfanyl-2,2,2-trifluoroethyl]-3-methoxybenzene

C21H33F3OS — CID 146168090

IUPAC1-[(1R)-1-dodecylsulfanyl-2,2,2-trifluoroethyl]-3-methoxybenzene
SMILESCCCCCCCCCCCCS[C@H](c1cccc(OC)c1)C(F)(F)F
InChIInChI=1S/C21H33F3OS/c1-3-4-5-6-7-8-9-10-11-12-16-26-20(21(22,23)24)18-14-13-15-19(17-18)25-2/h13-15,17,20H,3-12,16H2,1-2H3/t20-/m1/s1
InChIKeyAPKIDQRFODFUKK-HXUWFJFHSA-N
MW390.56 g/mol
LogP7.95
Rot. Bonds14

About 1-[(1R)-1-dodecylsulfanyl-2,2,2-trifluoroethyl]-3-methoxybenzene

1-[(1R)-1-dodecylsulfanyl-2,2,2-trifluoroethyl]-3-methoxybenzene (PubChem CID 146168090) has the molecular formula C21H33F3OS and a molecular weight of 390.56 g/mol. Its IUPAC name is 1-[(1R)-1-dodecylsulfanyl-2,2,2-trifluoroethyl]-3-methoxybenzene.

Molecular Properties

Compound Name1-[(1R)-1-dodecylsulfanyl-2,2,2-trifluoroethyl]-3-methoxybenzene
PubChem CID146168090
Molecular FormulaC21H33F3OS
Molecular Weight390.56 g/mol
Exact Mass390.22
IUPAC Name1-[(1R)-1-dodecylsulfanyl-2,2,2-trifluoroethyl]-3-methoxybenzene
SMILESCCCCCCCCCCCCS[C@H](c1cccc(OC)c1)C(F)(F)F
InChIInChI=1S/C21H33F3OS/c1-3-4-5-6-7-8-9-10-11-12-16-26-20(21(22,23)24)18-14-13-15-19(17-18)25-2/h13-15,17,20H,3-12,16H2,1-2H3/t20-/m1/s1
InChIKeyAPKIDQRFODFUKK-HXUWFJFHSA-N
XLogP7.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 57.95
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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-dodecylsulfanyl-2,2,2-trifluoroethyl]-3-methoxybenzene?
The IUPAC name of 1-[(1R)-1-dodecylsulfanyl-2,2,2-trifluoroethyl]-3-methoxybenzene (CID 146168090) is 1-[(1R)-1-dodecylsulfanyl-2,2,2-trifluoroethyl]-3-methoxybenzene.
What is the SMILES notation for 1-[(1R)-1-dodecylsulfanyl-2,2,2-trifluoroethyl]-3-methoxybenzene?
The canonical SMILES for 1-[(1R)-1-dodecylsulfanyl-2,2,2-trifluoroethyl]-3-methoxybenzene is CCCCCCCCCCCCS[C@H](c1cccc(OC)c1)C(F)(F)F.
What is the InChIKey of 1-[(1R)-1-dodecylsulfanyl-2,2,2-trifluoroethyl]-3-methoxybenzene?
The InChIKey is APKIDQRFODFUKK-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H33F3OS/c1-3-4-5-6-7-8-9-10-11-12-16-26-20(21(22,23)24)18-14-13-15-19(17-18)25-2/h13-15,17,20H,3-12,16H2,1-2H3/t20-/m1/s1.
What are the key properties of 1-[(1R)-1-dodecylsulfanyl-2,2,2-trifluoroethyl]-3-methoxybenzene?
1-[(1R)-1-dodecylsulfanyl-2,2,2-trifluoroethyl]-3-methoxybenzene has a molecular weight of 390.56 g/mol, XLogP of 7.95, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-dodecylsulfanyl-2,2,2-trifluoroethyl]-3-methoxybenzene is sourced from PubChem (CID 146168090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).