butyl 2-(3,3-difluoropropylsulfanyl)acetate

C9H16F2O2S — CID 123472024

IUPACbutyl 2-(3,3-difluoropropylsulfanyl)acetate
SMILESCCCCOC(=O)CSCCC(F)F
InChIInChI=1S/C9H16F2O2S/c1-2-3-5-13-9(12)7-14-6-4-8(10)11/h8H,2-7H2,1H3
InChIKeyCACLQYSFUPVXSJ-UHFFFAOYSA-N
MW226.29 g/mol
LogP2.72
Rot. Bonds8

About butyl 2-(3,3-difluoropropylsulfanyl)acetate

butyl 2-(3,3-difluoropropylsulfanyl)acetate (PubChem CID 123472024) has the molecular formula C9H16F2O2S and a molecular weight of 226.29 g/mol. Its IUPAC name is butyl 2-(3,3-difluoropropylsulfanyl)acetate.

Molecular Properties

Compound Namebutyl 2-(3,3-difluoropropylsulfanyl)acetate
PubChem CID123472024
Molecular FormulaC9H16F2O2S
Molecular Weight226.29 g/mol
Exact Mass226.08
IUPAC Namebutyl 2-(3,3-difluoropropylsulfanyl)acetate
SMILESCCCCOC(=O)CSCCC(F)F
InChIInChI=1S/C9H16F2O2S/c1-2-3-5-13-9(12)7-14-6-4-8(10)11/h8H,2-7H2,1H3
InChIKeyCACLQYSFUPVXSJ-UHFFFAOYSA-N
XLogP2.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 52.72
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

butyl 2-(2-aminoethylsulfanyl)acetate;hydrochloride
CID 118981989
tridecyl 2-(2-oxo-2-tridecoxyethyl)sulfanylacetate
CID 134207809
butyl 2-(2-oxoethylsulfanyl)acetate
CID 90706718
butyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylacetate
CID 115646715
butyl 2-(cyanomethylsulfanyl)acetate
CID 82531846
6-bromohexyl 2-tetradecylsulfanylacetate
CID 177036222
2-methylpropyl 2-(5,5-difluoropentylsulfanyl)acetate
CID 123992101
propyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)acetate
CID 123235290
butyl 3-decylsulfanylpropanoate
CID 170856947
2-(2-oxo-2-tetradecoxyethyl)sulfanylacetic acid
CID 142736285
2-(2-butoxy-2-oxoethyl)sulfanylbutanoic acid
CID 105352762
methyl 2-(7,7-difluoroheptylsulfanyl)acetate
CID 123810834

Frequently Asked Questions

What is the IUPAC name of butyl 2-(3,3-difluoropropylsulfanyl)acetate?
The IUPAC name of butyl 2-(3,3-difluoropropylsulfanyl)acetate (CID 123472024) is butyl 2-(3,3-difluoropropylsulfanyl)acetate.
What is the SMILES notation for butyl 2-(3,3-difluoropropylsulfanyl)acetate?
The canonical SMILES for butyl 2-(3,3-difluoropropylsulfanyl)acetate is CCCCOC(=O)CSCCC(F)F.
What is the InChIKey of butyl 2-(3,3-difluoropropylsulfanyl)acetate?
The InChIKey is CACLQYSFUPVXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O2S/c1-2-3-5-13-9(12)7-14-6-4-8(10)11/h8H,2-7H2,1H3.
What are the key properties of butyl 2-(3,3-difluoropropylsulfanyl)acetate?
butyl 2-(3,3-difluoropropylsulfanyl)acetate has a molecular weight of 226.29 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(3,3-difluoropropylsulfanyl)acetate is sourced from PubChem (CID 123472024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).