[2-(6,6-difluoro-4-methylheptyl)sulfanyl-2-methylpropyl] 3-methylbutanoate

C17H32F2O2S — CID 174660147

IUPAC[2-(6,6-difluoro-4-methylheptyl)sulfanyl-2-methylpropyl] 3-methylbutanoate
SMILESCC(C)CC(=O)OCC(C)(C)SCCCC(C)CC(C)(F)F
InChIInChI=1S/C17H32F2O2S/c1-13(2)10-15(20)21-12-16(4,5)22-9-7-8-14(3)11-17(6,18)19/h13-14H,7-12H2,1-6H3
InChIKeyJVGRBWKMPNEGDP-UHFFFAOYSA-N
MW338.50 g/mol
LogP5.55
Rot. Bonds11

About [2-(6,6-difluoro-4-methylheptyl)sulfanyl-2-methylpropyl] 3-methylbutanoate

[2-(6,6-difluoro-4-methylheptyl)sulfanyl-2-methylpropyl] 3-methylbutanoate (PubChem CID 174660147) has the molecular formula C17H32F2O2S and a molecular weight of 338.50 g/mol. Its IUPAC name is [2-(6,6-difluoro-4-methylheptyl)sulfanyl-2-methylpropyl] 3-methylbutanoate.

Molecular Properties

Compound Name[2-(6,6-difluoro-4-methylheptyl)sulfanyl-2-methylpropyl] 3-methylbutanoate
PubChem CID174660147
Molecular FormulaC17H32F2O2S
Molecular Weight338.50 g/mol
Exact Mass338.21
IUPAC Name[2-(6,6-difluoro-4-methylheptyl)sulfanyl-2-methylpropyl] 3-methylbutanoate
SMILESCC(C)CC(=O)OCC(C)(C)SCCCC(C)CC(C)(F)F
InChIInChI=1S/C17H32F2O2S/c1-13(2)10-15(20)21-12-16(4,5)22-9-7-8-14(3)11-17(6,18)19/h13-14H,7-12H2,1-6H3
InChIKeyJVGRBWKMPNEGDP-UHFFFAOYSA-N
XLogP5.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.50
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(6,6-difluoro-4-methylheptyl)sulfanyl-2-methylpropyl] 3-methylbutanoate?
The IUPAC name of [2-(6,6-difluoro-4-methylheptyl)sulfanyl-2-methylpropyl] 3-methylbutanoate (CID 174660147) is [2-(6,6-difluoro-4-methylheptyl)sulfanyl-2-methylpropyl] 3-methylbutanoate.
What is the SMILES notation for [2-(6,6-difluoro-4-methylheptyl)sulfanyl-2-methylpropyl] 3-methylbutanoate?
The canonical SMILES for [2-(6,6-difluoro-4-methylheptyl)sulfanyl-2-methylpropyl] 3-methylbutanoate is CC(C)CC(=O)OCC(C)(C)SCCCC(C)CC(C)(F)F.
What is the InChIKey of [2-(6,6-difluoro-4-methylheptyl)sulfanyl-2-methylpropyl] 3-methylbutanoate?
The InChIKey is JVGRBWKMPNEGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F2O2S/c1-13(2)10-15(20)21-12-16(4,5)22-9-7-8-14(3)11-17(6,18)19/h13-14H,7-12H2,1-6H3.
What are the key properties of [2-(6,6-difluoro-4-methylheptyl)sulfanyl-2-methylpropyl] 3-methylbutanoate?
[2-(6,6-difluoro-4-methylheptyl)sulfanyl-2-methylpropyl] 3-methylbutanoate has a molecular weight of 338.50 g/mol, XLogP of 5.55, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6,6-difluoro-4-methylheptyl)sulfanyl-2-methylpropyl] 3-methylbutanoate is sourced from PubChem (CID 174660147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).