1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,3,3,3-pentafluoropropan-1-one

C10H14F5NOS — CID 114038275

IUPAC1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,3,3,3-pentafluoropropan-1-one
SMILESCC1(C)CCN(C(=O)C(F)(F)C(F)(F)F)CCS1
InChIInChI=1S/C10H14F5NOS/c1-8(2)3-4-16(5-6-18-8)7(17)9(11,12)10(13,14)15/h3-6H2,1-2H3
InChIKeyWTGYYROHWJEAAR-UHFFFAOYSA-N
MW291.29 g/mol
LogP2.93
Rot. Bonds1

About 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,3,3,3-pentafluoropropan-1-one

1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,3,3,3-pentafluoropropan-1-one (PubChem CID 114038275) has the molecular formula C10H14F5NOS and a molecular weight of 291.29 g/mol. Its IUPAC name is 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,3,3,3-pentafluoropropan-1-one.

Molecular Properties

Compound Name1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,3,3,3-pentafluoropropan-1-one
PubChem CID114038275
Molecular FormulaC10H14F5NOS
Molecular Weight291.29 g/mol
Exact Mass291.07
IUPAC Name1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,3,3,3-pentafluoropropan-1-one
SMILESCC1(C)CCN(C(=O)C(F)(F)C(F)(F)F)CCS1
InChIInChI=1S/C10H14F5NOS/c1-8(2)3-4-16(5-6-18-8)7(17)9(11,12)10(13,14)15/h3-6H2,1-2H3
InChIKeyWTGYYROHWJEAAR-UHFFFAOYSA-N
XLogP2.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,3,3,3-pentafluoropropan-1-one?
The IUPAC name of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,3,3,3-pentafluoropropan-1-one (CID 114038275) is 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,3,3,3-pentafluoropropan-1-one.
What is the SMILES notation for 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,3,3,3-pentafluoropropan-1-one?
The canonical SMILES for 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,3,3,3-pentafluoropropan-1-one is CC1(C)CCN(C(=O)C(F)(F)C(F)(F)F)CCS1.
What is the InChIKey of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,3,3,3-pentafluoropropan-1-one?
The InChIKey is WTGYYROHWJEAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F5NOS/c1-8(2)3-4-16(5-6-18-8)7(17)9(11,12)10(13,14)15/h3-6H2,1-2H3.
What are the key properties of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,3,3,3-pentafluoropropan-1-one?
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,3,3,3-pentafluoropropan-1-one has a molecular weight of 291.29 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2,3,3,3-pentafluoropropan-1-one is sourced from PubChem (CID 114038275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).