1-(difluoromethylsulfanyl)adamantane

C11H16F2S — CID 132524334

IUPAC1-(difluoromethylsulfanyl)adamantane
SMILESFC(F)SC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C11H16F2S/c12-10(13)14-11-4-7-1-8(5-11)3-9(2-7)6-11/h7-10H,1-6H2
InChIKeyBBOXSLALKBWKPA-UHFFFAOYSA-N
MW218.31 g/mol
LogP3.91
Rot. Bonds2

About 1-(difluoromethylsulfanyl)adamantane

1-(difluoromethylsulfanyl)adamantane (PubChem CID 132524334) has the molecular formula C11H16F2S and a molecular weight of 218.31 g/mol. Its IUPAC name is 1-(difluoromethylsulfanyl)adamantane.

Molecular Properties

Compound Name1-(difluoromethylsulfanyl)adamantane
PubChem CID132524334
Molecular FormulaC11H16F2S
Molecular Weight218.31 g/mol
Exact Mass218.09
IUPAC Name1-(difluoromethylsulfanyl)adamantane
SMILESFC(F)SC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C11H16F2S/c12-10(13)14-11-4-7-1-8(5-11)3-9(2-7)6-11/h7-10H,1-6H2
InChIKeyBBOXSLALKBWKPA-UHFFFAOYSA-N
XLogP3.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.31
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethylsulfanyl)adamantane?
The IUPAC name of 1-(difluoromethylsulfanyl)adamantane (CID 132524334) is 1-(difluoromethylsulfanyl)adamantane.
What is the SMILES notation for 1-(difluoromethylsulfanyl)adamantane?
The canonical SMILES for 1-(difluoromethylsulfanyl)adamantane is FC(F)SC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(difluoromethylsulfanyl)adamantane?
The InChIKey is BBOXSLALKBWKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2S/c12-10(13)14-11-4-7-1-8(5-11)3-9(2-7)6-11/h7-10H,1-6H2.
What are the key properties of 1-(difluoromethylsulfanyl)adamantane?
1-(difluoromethylsulfanyl)adamantane has a molecular weight of 218.31 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethylsulfanyl)adamantane is sourced from PubChem (CID 132524334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).