1-(2-bromo-3,3-difluoro-3-methylsulfanylpropyl)adamantane

C14H21BrF2S — CID 11131587

IUPAC1-(2-bromo-3,3-difluoro-3-methylsulfanylpropyl)adamantane
SMILESCSC(F)(F)C(Br)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H21BrF2S/c1-18-14(16,17)12(15)8-13-5-9-2-10(6-13)4-11(3-9)7-13/h9-12H,2-8H2,1H3
InChIKeySZBXNBKOPOWZKQ-UHFFFAOYSA-N
MW339.29 g/mol
LogP5.31
Rot. Bonds4

About 1-(2-bromo-3,3-difluoro-3-methylsulfanylpropyl)adamantane

1-(2-bromo-3,3-difluoro-3-methylsulfanylpropyl)adamantane (PubChem CID 11131587) has the molecular formula C14H21BrF2S and a molecular weight of 339.29 g/mol. Its IUPAC name is 1-(2-bromo-3,3-difluoro-3-methylsulfanylpropyl)adamantane.

Molecular Properties

Compound Name1-(2-bromo-3,3-difluoro-3-methylsulfanylpropyl)adamantane
PubChem CID11131587
Molecular FormulaC14H21BrF2S
Molecular Weight339.29 g/mol
Exact Mass338.05
IUPAC Name1-(2-bromo-3,3-difluoro-3-methylsulfanylpropyl)adamantane
SMILESCSC(F)(F)C(Br)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H21BrF2S/c1-18-14(16,17)12(15)8-13-5-9-2-10(6-13)4-11(3-9)7-13/h9-12H,2-8H2,1H3
InChIKeySZBXNBKOPOWZKQ-UHFFFAOYSA-N
XLogP5.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.29
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-Difluoro-2-methylsulfanylethyl)adamantane
CID 11831732
1-(3,3-Difluoro-3-methylsulfanylpropyl)-3-fluoroadamantane
CID 23236994
1-(3,3-Difluoro-3-methylsulfanylpropyl)-3,5-difluoroadamantane
CID 23236995

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,3-difluoro-3-methylsulfanylpropyl)adamantane?
The IUPAC name of 1-(2-bromo-3,3-difluoro-3-methylsulfanylpropyl)adamantane (CID 11131587) is 1-(2-bromo-3,3-difluoro-3-methylsulfanylpropyl)adamantane.
What is the SMILES notation for 1-(2-bromo-3,3-difluoro-3-methylsulfanylpropyl)adamantane?
The canonical SMILES for 1-(2-bromo-3,3-difluoro-3-methylsulfanylpropyl)adamantane is CSC(F)(F)C(Br)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(2-bromo-3,3-difluoro-3-methylsulfanylpropyl)adamantane?
The InChIKey is SZBXNBKOPOWZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrF2S/c1-18-14(16,17)12(15)8-13-5-9-2-10(6-13)4-11(3-9)7-13/h9-12H,2-8H2,1H3.
What are the key properties of 1-(2-bromo-3,3-difluoro-3-methylsulfanylpropyl)adamantane?
1-(2-bromo-3,3-difluoro-3-methylsulfanylpropyl)adamantane has a molecular weight of 339.29 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,3-difluoro-3-methylsulfanylpropyl)adamantane is sourced from PubChem (CID 11131587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).