6-methyl-8-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)-4H-1,3-benzoxathiine

C16H15F9OS2 — CID 58330184

IUPAC6-methyl-8-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)-4H-1,3-benzoxathiine
SMILESCc1cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2c(c1)CSCO2
InChIInChI=1S/C16H15F9OS2/c1-9-4-10(12-11(5-9)7-28-8-26-12)6-27-3-2-13(17,18)14(19,20)15(21,22)16(23,24)25/h4-5H,2-3,6-8H2,1H3
InChIKeyDAMMRHZBIMIUDD-UHFFFAOYSA-N
MW458.41 g/mol
LogP6.67
Rot. Bonds7

About 6-methyl-8-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)-4H-1,3-benzoxathiine

6-methyl-8-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)-4H-1,3-benzoxathiine (PubChem CID 58330184) has the molecular formula C16H15F9OS2 and a molecular weight of 458.41 g/mol. Its IUPAC name is 6-methyl-8-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)-4H-1,3-benzoxathiine.

Molecular Properties

Compound Name6-methyl-8-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)-4H-1,3-benzoxathiine
PubChem CID58330184
Molecular FormulaC16H15F9OS2
Molecular Weight458.41 g/mol
Exact Mass458.04
IUPAC Name6-methyl-8-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)-4H-1,3-benzoxathiine
SMILESCc1cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2c(c1)CSCO2
InChIInChI=1S/C16H15F9OS2/c1-9-4-10(12-11(5-9)7-28-8-26-12)6-27-3-2-13(17,18)14(19,20)15(21,22)16(23,24)25/h4-5H,2-3,6-8H2,1H3
InChIKeyDAMMRHZBIMIUDD-UHFFFAOYSA-N
XLogP6.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.41
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-8-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)-4H-1,3-benzoxathiine?
The IUPAC name of 6-methyl-8-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)-4H-1,3-benzoxathiine (CID 58330184) is 6-methyl-8-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)-4H-1,3-benzoxathiine.
What is the SMILES notation for 6-methyl-8-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)-4H-1,3-benzoxathiine?
The canonical SMILES for 6-methyl-8-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)-4H-1,3-benzoxathiine is Cc1cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2c(c1)CSCO2.
What is the InChIKey of 6-methyl-8-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)-4H-1,3-benzoxathiine?
The InChIKey is DAMMRHZBIMIUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F9OS2/c1-9-4-10(12-11(5-9)7-28-8-26-12)6-27-3-2-13(17,18)14(19,20)15(21,22)16(23,24)25/h4-5H,2-3,6-8H2,1H3.
What are the key properties of 6-methyl-8-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)-4H-1,3-benzoxathiine?
6-methyl-8-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)-4H-1,3-benzoxathiine has a molecular weight of 458.41 g/mol, XLogP of 6.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-8-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethyl)-4H-1,3-benzoxathiine is sourced from PubChem (CID 58330184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).