1,3-di(propan-2-yl)-5-(2,2,2-trifluoroethylsulfanyl)benzene

C14H19F3S — CID 162469285

IUPAC1,3-di(propan-2-yl)-5-(2,2,2-trifluoroethylsulfanyl)benzene
SMILESCC(C)c1cc(SCC(F)(F)F)cc(C(C)C)c1
InChIInChI=1S/C14H19F3S/c1-9(2)11-5-12(10(3)4)7-13(6-11)18-8-14(15,16)17/h5-7,9-10H,8H2,1-4H3
InChIKeyROTYYTDNFUSMRC-UHFFFAOYSA-N
MW276.37 g/mol
LogP5.59
Rot. Bonds4

About 1,3-di(propan-2-yl)-5-(2,2,2-trifluoroethylsulfanyl)benzene

1,3-di(propan-2-yl)-5-(2,2,2-trifluoroethylsulfanyl)benzene (PubChem CID 162469285) has the molecular formula C14H19F3S and a molecular weight of 276.37 g/mol. Its IUPAC name is 1,3-di(propan-2-yl)-5-(2,2,2-trifluoroethylsulfanyl)benzene.

Molecular Properties

Compound Name1,3-di(propan-2-yl)-5-(2,2,2-trifluoroethylsulfanyl)benzene
PubChem CID162469285
Molecular FormulaC14H19F3S
Molecular Weight276.37 g/mol
Exact Mass276.12
IUPAC Name1,3-di(propan-2-yl)-5-(2,2,2-trifluoroethylsulfanyl)benzene
SMILESCC(C)c1cc(SCC(F)(F)F)cc(C(C)C)c1
InChIInChI=1S/C14H19F3S/c1-9(2)11-5-12(10(3)4)7-13(6-11)18-8-14(15,16)17/h5-7,9-10H,8H2,1-4H3
InChIKeyROTYYTDNFUSMRC-UHFFFAOYSA-N
XLogP5.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.37
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-di(propan-2-yl)-5-(2,2,2-trifluoroethylsulfanyl)benzene?
The IUPAC name of 1,3-di(propan-2-yl)-5-(2,2,2-trifluoroethylsulfanyl)benzene (CID 162469285) is 1,3-di(propan-2-yl)-5-(2,2,2-trifluoroethylsulfanyl)benzene.
What is the SMILES notation for 1,3-di(propan-2-yl)-5-(2,2,2-trifluoroethylsulfanyl)benzene?
The canonical SMILES for 1,3-di(propan-2-yl)-5-(2,2,2-trifluoroethylsulfanyl)benzene is CC(C)c1cc(SCC(F)(F)F)cc(C(C)C)c1.
What is the InChIKey of 1,3-di(propan-2-yl)-5-(2,2,2-trifluoroethylsulfanyl)benzene?
The InChIKey is ROTYYTDNFUSMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3S/c1-9(2)11-5-12(10(3)4)7-13(6-11)18-8-14(15,16)17/h5-7,9-10H,8H2,1-4H3.
What are the key properties of 1,3-di(propan-2-yl)-5-(2,2,2-trifluoroethylsulfanyl)benzene?
1,3-di(propan-2-yl)-5-(2,2,2-trifluoroethylsulfanyl)benzene has a molecular weight of 276.37 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(propan-2-yl)-5-(2,2,2-trifluoroethylsulfanyl)benzene is sourced from PubChem (CID 162469285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).