2-methylpropyl 2-(6,6-difluoroheptylsulfanyl)propanoate

C14H26F2O2S — CID 87339690

IUPAC2-methylpropyl 2-(6,6-difluoroheptylsulfanyl)propanoate
SMILESCC(C)COC(=O)C(C)SCCCCCC(C)(F)F
InChIInChI=1S/C14H26F2O2S/c1-11(2)10-18-13(17)12(3)19-9-7-5-6-8-14(4,15)16/h11-12H,5-10H2,1-4H3
InChIKeyQGDOSCXDZGBLGP-UHFFFAOYSA-N
MW296.42 g/mol
LogP4.52
Rot. Bonds10

About 2-methylpropyl 2-(6,6-difluoroheptylsulfanyl)propanoate

2-methylpropyl 2-(6,6-difluoroheptylsulfanyl)propanoate (PubChem CID 87339690) has the molecular formula C14H26F2O2S and a molecular weight of 296.42 g/mol. Its IUPAC name is 2-methylpropyl 2-(6,6-difluoroheptylsulfanyl)propanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(6,6-difluoroheptylsulfanyl)propanoate
PubChem CID87339690
Molecular FormulaC14H26F2O2S
Molecular Weight296.42 g/mol
Exact Mass296.16
IUPAC Name2-methylpropyl 2-(6,6-difluoroheptylsulfanyl)propanoate
SMILESCC(C)COC(=O)C(C)SCCCCCC(C)(F)F
InChIInChI=1S/C14H26F2O2S/c1-11(2)10-18-13(17)12(3)19-9-7-5-6-8-14(4,15)16/h11-12H,5-10H2,1-4H3
InChIKeyQGDOSCXDZGBLGP-UHFFFAOYSA-N
XLogP4.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methylpropyl 2-(6,6-difluoroheptylsulfanyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-(butylsulfanylmethyl)-3,3,3-trifluoropropanoate
CID 14062057
Ethyl 3-(hexylsulfanyl)-2-methylpropionate
CID 129740147
2-Methylpropyl 2-acetylsulfanyl-4,4,4-trifluorobutanoate
CID 11219492
Propan-2-yl 3,3,3-trifluoro-2-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]propanoate
CID 17887715
Propyl 3,3,3-trifluoro-2-[(2-oxo-2-propoxyethyl)sulfanylmethyl]propanoate
CID 18434482
Methyl 3,3,3-trifluoro-2-[(2-oxo-2-propoxyethyl)sulfanylmethyl]propanoate
CID 18434558
Ethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-3,3,3-trifluoropropanoate
CID 18434734
Methyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-3,3,3-trifluoropropanoate
CID 18434818
5-(Perfluorohexyl)-3-thia-pentanol Acetate
CID 20397536
2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecylsulfanyl)ethyl acetate
CID 20397541
2-(5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluorodecylsulfanyl)ethyl acetate
CID 20397545
2-Methyl-2-(3,3,3-trifluoro-propylsulfanyl)-propionic acid ethyl ester
CID 59253210

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(6,6-difluoroheptylsulfanyl)propanoate?
The IUPAC name of 2-methylpropyl 2-(6,6-difluoroheptylsulfanyl)propanoate (CID 87339690) is 2-methylpropyl 2-(6,6-difluoroheptylsulfanyl)propanoate.
What is the SMILES notation for 2-methylpropyl 2-(6,6-difluoroheptylsulfanyl)propanoate?
The canonical SMILES for 2-methylpropyl 2-(6,6-difluoroheptylsulfanyl)propanoate is CC(C)COC(=O)C(C)SCCCCCC(C)(F)F.
What is the InChIKey of 2-methylpropyl 2-(6,6-difluoroheptylsulfanyl)propanoate?
The InChIKey is QGDOSCXDZGBLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F2O2S/c1-11(2)10-18-13(17)12(3)19-9-7-5-6-8-14(4,15)16/h11-12H,5-10H2,1-4H3.
What are the key properties of 2-methylpropyl 2-(6,6-difluoroheptylsulfanyl)propanoate?
2-methylpropyl 2-(6,6-difluoroheptylsulfanyl)propanoate has a molecular weight of 296.42 g/mol, XLogP of 4.52, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(6,6-difluoroheptylsulfanyl)propanoate is sourced from PubChem (CID 87339690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).