(1,1,1-trifluoro-2-methoxybutan-2-yl)sulfanylbenzene

C11H13F3OS — CID 121221807

IUPAC(1,1,1-trifluoro-2-methoxybutan-2-yl)sulfanylbenzene
SMILESCCC(OC)(Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H13F3OS/c1-3-10(15-2,11(12,13)14)16-9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyAEJLWTDXWLUCAH-UHFFFAOYSA-N
MW250.28 g/mol
LogP4.09
Rot. Bonds4

About (1,1,1-trifluoro-2-methoxybutan-2-yl)sulfanylbenzene

(1,1,1-trifluoro-2-methoxybutan-2-yl)sulfanylbenzene (PubChem CID 121221807) has the molecular formula C11H13F3OS and a molecular weight of 250.28 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methoxybutan-2-yl)sulfanylbenzene.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methoxybutan-2-yl)sulfanylbenzene
PubChem CID121221807
Molecular FormulaC11H13F3OS
Molecular Weight250.28 g/mol
Exact Mass250.06
IUPAC Name(1,1,1-trifluoro-2-methoxybutan-2-yl)sulfanylbenzene
SMILESCCC(OC)(Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H13F3OS/c1-3-10(15-2,11(12,13)14)16-9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyAEJLWTDXWLUCAH-UHFFFAOYSA-N
XLogP4.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methoxybutan-2-yl)sulfanylbenzene?
The IUPAC name of (1,1,1-trifluoro-2-methoxybutan-2-yl)sulfanylbenzene (CID 121221807) is (1,1,1-trifluoro-2-methoxybutan-2-yl)sulfanylbenzene.
What is the SMILES notation for (1,1,1-trifluoro-2-methoxybutan-2-yl)sulfanylbenzene?
The canonical SMILES for (1,1,1-trifluoro-2-methoxybutan-2-yl)sulfanylbenzene is CCC(OC)(Sc1ccccc1)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-2-methoxybutan-2-yl)sulfanylbenzene?
The InChIKey is AEJLWTDXWLUCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3OS/c1-3-10(15-2,11(12,13)14)16-9-7-5-4-6-8-9/h4-8H,3H2,1-2H3.
What are the key properties of (1,1,1-trifluoro-2-methoxybutan-2-yl)sulfanylbenzene?
(1,1,1-trifluoro-2-methoxybutan-2-yl)sulfanylbenzene has a molecular weight of 250.28 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methoxybutan-2-yl)sulfanylbenzene is sourced from PubChem (CID 121221807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).