fluoroboronic acid;bis(2-methyl-2-methylsulfanyl-1,3-thiazinane)

C12H28BFN2O2S4 — CID 173456378

IUPACfluoroboronic acid;bis(2-methyl-2-methylsulfanyl-1,3-thiazinane)
SMILESCSC1(C)NCCCS1.CSC1(C)NCCCS1.OB(O)F
InChIInChI=1S/2C6H13NS2.BFH2O2/c2*1-6(8-2)7-4-3-5-9-6;2-1(3)4/h2*7H,3-5H2,1-2H3;3-4H
InChIKeyQYHZQPWQDFJREJ-UHFFFAOYSA-N
MW390.45 g/mol
LogP2.42
Rot. Bonds2

About fluoroboronic acid;bis(2-methyl-2-methylsulfanyl-1,3-thiazinane)

fluoroboronic acid;bis(2-methyl-2-methylsulfanyl-1,3-thiazinane) (PubChem CID 173456378) has the molecular formula C12H28BFN2O2S4 and a molecular weight of 390.45 g/mol. Its IUPAC name is fluoroboronic acid;bis(2-methyl-2-methylsulfanyl-1,3-thiazinane).

Molecular Properties

Compound Namefluoroboronic acid;bis(2-methyl-2-methylsulfanyl-1,3-thiazinane)
PubChem CID173456378
Molecular FormulaC12H28BFN2O2S4
Molecular Weight390.45 g/mol
Exact Mass390.11
IUPAC Namefluoroboronic acid;bis(2-methyl-2-methylsulfanyl-1,3-thiazinane)
SMILESCSC1(C)NCCCS1.CSC1(C)NCCCS1.OB(O)F
InChIInChI=1S/2C6H13NS2.BFH2O2/c2*1-6(8-2)7-4-3-5-9-6;2-1(3)4/h2*7H,3-5H2,1-2H3;3-4H
InChIKeyQYHZQPWQDFJREJ-UHFFFAOYSA-N
XLogP2.42
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of fluoroboronic acid;bis(2-methyl-2-methylsulfanyl-1,3-thiazinane)?
The IUPAC name of fluoroboronic acid;bis(2-methyl-2-methylsulfanyl-1,3-thiazinane) (CID 173456378) is fluoroboronic acid;bis(2-methyl-2-methylsulfanyl-1,3-thiazinane).
What is the SMILES notation for fluoroboronic acid;bis(2-methyl-2-methylsulfanyl-1,3-thiazinane)?
The canonical SMILES for fluoroboronic acid;bis(2-methyl-2-methylsulfanyl-1,3-thiazinane) is CSC1(C)NCCCS1.CSC1(C)NCCCS1.OB(O)F.
What is the InChIKey of fluoroboronic acid;bis(2-methyl-2-methylsulfanyl-1,3-thiazinane)?
The InChIKey is QYHZQPWQDFJREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H13NS2.BFH2O2/c2*1-6(8-2)7-4-3-5-9-6;2-1(3)4/h2*7H,3-5H2,1-2H3;3-4H.
What are the key properties of fluoroboronic acid;bis(2-methyl-2-methylsulfanyl-1,3-thiazinane)?
fluoroboronic acid;bis(2-methyl-2-methylsulfanyl-1,3-thiazinane) has a molecular weight of 390.45 g/mol, XLogP of 2.42, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for fluoroboronic acid;bis(2-methyl-2-methylsulfanyl-1,3-thiazinane) is sourced from PubChem (CID 173456378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).