1-[cyclopropyl(difluoro)methyl]-4-propan-2-ylsulfanylbenzene

C13H16F2S — CID 116841718

IUPAC1-[cyclopropyl(difluoro)methyl]-4-propan-2-ylsulfanylbenzene
SMILESCC(C)Sc1ccc(C(F)(F)C2CC2)cc1
InChIInChI=1S/C13H16F2S/c1-9(2)16-12-7-5-11(6-8-12)13(14,15)10-3-4-10/h5-10H,3-4H2,1-2H3
InChIKeyBIACBUNBHRDMQJ-UHFFFAOYSA-N
MW242.33 g/mol
LogP4.69
Rot. Bonds4

About 1-[cyclopropyl(difluoro)methyl]-4-propan-2-ylsulfanylbenzene

1-[cyclopropyl(difluoro)methyl]-4-propan-2-ylsulfanylbenzene (PubChem CID 116841718) has the molecular formula C13H16F2S and a molecular weight of 242.33 g/mol. Its IUPAC name is 1-[cyclopropyl(difluoro)methyl]-4-propan-2-ylsulfanylbenzene.

Molecular Properties

Compound Name1-[cyclopropyl(difluoro)methyl]-4-propan-2-ylsulfanylbenzene
PubChem CID116841718
Molecular FormulaC13H16F2S
Molecular Weight242.33 g/mol
Exact Mass242.09
IUPAC Name1-[cyclopropyl(difluoro)methyl]-4-propan-2-ylsulfanylbenzene
SMILESCC(C)Sc1ccc(C(F)(F)C2CC2)cc1
InChIInChI=1S/C13H16F2S/c1-9(2)16-12-7-5-11(6-8-12)13(14,15)10-3-4-10/h5-10H,3-4H2,1-2H3
InChIKeyBIACBUNBHRDMQJ-UHFFFAOYSA-N
XLogP4.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[cyclopropyl(difluoro)methyl]-4-propan-2-ylsulfanylbenzene?
The IUPAC name of 1-[cyclopropyl(difluoro)methyl]-4-propan-2-ylsulfanylbenzene (CID 116841718) is 1-[cyclopropyl(difluoro)methyl]-4-propan-2-ylsulfanylbenzene.
What is the SMILES notation for 1-[cyclopropyl(difluoro)methyl]-4-propan-2-ylsulfanylbenzene?
The canonical SMILES for 1-[cyclopropyl(difluoro)methyl]-4-propan-2-ylsulfanylbenzene is CC(C)Sc1ccc(C(F)(F)C2CC2)cc1.
What is the InChIKey of 1-[cyclopropyl(difluoro)methyl]-4-propan-2-ylsulfanylbenzene?
The InChIKey is BIACBUNBHRDMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2S/c1-9(2)16-12-7-5-11(6-8-12)13(14,15)10-3-4-10/h5-10H,3-4H2,1-2H3.
What are the key properties of 1-[cyclopropyl(difluoro)methyl]-4-propan-2-ylsulfanylbenzene?
1-[cyclopropyl(difluoro)methyl]-4-propan-2-ylsulfanylbenzene has a molecular weight of 242.33 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclopropyl(difluoro)methyl]-4-propan-2-ylsulfanylbenzene is sourced from PubChem (CID 116841718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).