butyl 2-(3-fluoropropylsulfanyl)acetate

C9H17FO2S — CID 87340177

IUPACbutyl 2-(3-fluoropropylsulfanyl)acetate
SMILESCCCCOC(=O)CSCCCF
InChIInChI=1S/C9H17FO2S/c1-2-3-6-12-9(11)8-13-7-4-5-10/h2-8H2,1H3
InChIKeyGIGUCRJAMTYDCA-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.42
Rot. Bonds8

About butyl 2-(3-fluoropropylsulfanyl)acetate

butyl 2-(3-fluoropropylsulfanyl)acetate (PubChem CID 87340177) has the molecular formula C9H17FO2S and a molecular weight of 208.30 g/mol. Its IUPAC name is butyl 2-(3-fluoropropylsulfanyl)acetate.

Molecular Properties

Compound Namebutyl 2-(3-fluoropropylsulfanyl)acetate
PubChem CID87340177
Molecular FormulaC9H17FO2S
Molecular Weight208.30 g/mol
Exact Mass208.09
IUPAC Namebutyl 2-(3-fluoropropylsulfanyl)acetate
SMILESCCCCOC(=O)CSCCCF
InChIInChI=1S/C9H17FO2S/c1-2-3-6-12-9(11)8-13-7-4-5-10/h2-8H2,1H3
InChIKeyGIGUCRJAMTYDCA-UHFFFAOYSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.42
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 butyl 2-(3-fluoropropylsulfanyl)acetate?
The IUPAC name of butyl 2-(3-fluoropropylsulfanyl)acetate (CID 87340177) is butyl 2-(3-fluoropropylsulfanyl)acetate.
What is the SMILES notation for butyl 2-(3-fluoropropylsulfanyl)acetate?
The canonical SMILES for butyl 2-(3-fluoropropylsulfanyl)acetate is CCCCOC(=O)CSCCCF.
What is the InChIKey of butyl 2-(3-fluoropropylsulfanyl)acetate?
The InChIKey is GIGUCRJAMTYDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FO2S/c1-2-3-6-12-9(11)8-13-7-4-5-10/h2-8H2,1H3.
What are the key properties of butyl 2-(3-fluoropropylsulfanyl)acetate?
butyl 2-(3-fluoropropylsulfanyl)acetate has a molecular weight of 208.30 g/mol, XLogP of 2.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(3-fluoropropylsulfanyl)acetate is sourced from PubChem (CID 87340177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).