hexyl 2,2-difluoro-2-methylsulfanylacetate

C9H16F2O2S — CID 12070549

IUPAChexyl 2,2-difluoro-2-methylsulfanylacetate
SMILESCCCCCCOC(=O)C(F)(F)SC
InChIInChI=1S/C9H16F2O2S/c1-3-4-5-6-7-13-8(12)9(10,11)14-2/h3-7H2,1-2H3
InChIKeyGNMSFKHOVDFHKC-UHFFFAOYSA-N
MW226.29 g/mol
LogP3.07
Rot. Bonds7

About hexyl 2,2-difluoro-2-methylsulfanylacetate

hexyl 2,2-difluoro-2-methylsulfanylacetate (PubChem CID 12070549) has the molecular formula C9H16F2O2S and a molecular weight of 226.29 g/mol. Its IUPAC name is hexyl 2,2-difluoro-2-methylsulfanylacetate.

Molecular Properties

Compound Namehexyl 2,2-difluoro-2-methylsulfanylacetate
PubChem CID12070549
Molecular FormulaC9H16F2O2S
Molecular Weight226.29 g/mol
Exact Mass226.08
IUPAC Namehexyl 2,2-difluoro-2-methylsulfanylacetate
SMILESCCCCCCOC(=O)C(F)(F)SC
InChIInChI=1S/C9H16F2O2S/c1-3-4-5-6-7-13-8(12)9(10,11)14-2/h3-7H2,1-2H3
InChIKeyGNMSFKHOVDFHKC-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 53.07
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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Related Compounds

dihexyl 2,2-difluoropropanedioate
CID 154336764
tricosyl 2,2,2-trifluoroacetate
CID 14574257
tetracosyl 2,2,2-trifluoroacetate
CID 91692950
octyl 2,2,2-trifluoroacetate
CID 520219
heptadecyl 2,2-dimethylpropanoate
CID 568514
sodium;dodecyl 2,2,2-trifluoroacetate;hydride
CID 175457015
decyl 2,2,3,3,3-pentafluoropropanoate
CID 536957
octyl 2-hydroxy-2-methylsulfanylbutanoate
CID 172774817
undecyl 2,2-dimethylpropanoate;hydrochloride
CID 174740380
hexyl 2,3,3-trifluoro-2-hydroxypropanoate
CID 54537102
pentyl 2-hydroxy-2-methylsulfanylbutanoate
CID 172855788
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605

Frequently Asked Questions

What is the IUPAC name of hexyl 2,2-difluoro-2-methylsulfanylacetate?
The IUPAC name of hexyl 2,2-difluoro-2-methylsulfanylacetate (CID 12070549) is hexyl 2,2-difluoro-2-methylsulfanylacetate.
What is the SMILES notation for hexyl 2,2-difluoro-2-methylsulfanylacetate?
The canonical SMILES for hexyl 2,2-difluoro-2-methylsulfanylacetate is CCCCCCOC(=O)C(F)(F)SC.
What is the InChIKey of hexyl 2,2-difluoro-2-methylsulfanylacetate?
The InChIKey is GNMSFKHOVDFHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O2S/c1-3-4-5-6-7-13-8(12)9(10,11)14-2/h3-7H2,1-2H3.
What are the key properties of hexyl 2,2-difluoro-2-methylsulfanylacetate?
hexyl 2,2-difluoro-2-methylsulfanylacetate has a molecular weight of 226.29 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2,2-difluoro-2-methylsulfanylacetate is sourced from PubChem (CID 12070549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).