propan-2-yl 2-(3-fluoropropylsulfanyl)acetate

C8H15FO2S — CID 123896033

IUPACpropan-2-yl 2-(3-fluoropropylsulfanyl)acetate
SMILESCC(C)OC(=O)CSCCCF
InChIInChI=1S/C8H15FO2S/c1-7(2)11-8(10)6-12-5-3-4-9/h7H,3-6H2,1-2H3
InChIKeyJXJPWAJXOOXGKP-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.03
Rot. Bonds6

About propan-2-yl 2-(3-fluoropropylsulfanyl)acetate

propan-2-yl 2-(3-fluoropropylsulfanyl)acetate (PubChem CID 123896033) has the molecular formula C8H15FO2S and a molecular weight of 194.27 g/mol. Its IUPAC name is propan-2-yl 2-(3-fluoropropylsulfanyl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(3-fluoropropylsulfanyl)acetate
PubChem CID123896033
Molecular FormulaC8H15FO2S
Molecular Weight194.27 g/mol
Exact Mass194.08
IUPAC Namepropan-2-yl 2-(3-fluoropropylsulfanyl)acetate
SMILESCC(C)OC(=O)CSCCCF
InChIInChI=1S/C8H15FO2S/c1-7(2)11-8(10)6-12-5-3-4-9/h7H,3-6H2,1-2H3
InChIKeyJXJPWAJXOOXGKP-UHFFFAOYSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.03
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

1-(Methylsulfanyl)propan-2-yl acetate
CID 12355469
Ethyl (ethylsulfanyl)(fluoro)acetate
CID 13594875
4-(Acetyloxy)-1-methylthian-1-ium iodide
CID 3042006
(r)-6-Methyl-[1,4]oxathian-2-one
CID 642750
3-(Butylsulfanyl)propyl acetate
CID 252566
Ethyl 2-propylsulfanylacetate
CID 10725680
Acetic acid, (butylthio)-, ethyl ester
CID 10749796
2-Butylthioethyl acetate
CID 14343747
3-Acetoxythiolane
CID 21521664
3-Acetylsulfanylpropyl acetate
CID 42635269
Ethyl 3-propanoylsulfanylpropanoate
CID 59270170
Ethyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetate
CID 13250827

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(3-fluoropropylsulfanyl)acetate?
The IUPAC name of propan-2-yl 2-(3-fluoropropylsulfanyl)acetate (CID 123896033) is propan-2-yl 2-(3-fluoropropylsulfanyl)acetate.
What is the SMILES notation for propan-2-yl 2-(3-fluoropropylsulfanyl)acetate?
The canonical SMILES for propan-2-yl 2-(3-fluoropropylsulfanyl)acetate is CC(C)OC(=O)CSCCCF.
What is the InChIKey of propan-2-yl 2-(3-fluoropropylsulfanyl)acetate?
The InChIKey is JXJPWAJXOOXGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15FO2S/c1-7(2)11-8(10)6-12-5-3-4-9/h7H,3-6H2,1-2H3.
What are the key properties of propan-2-yl 2-(3-fluoropropylsulfanyl)acetate?
propan-2-yl 2-(3-fluoropropylsulfanyl)acetate has a molecular weight of 194.27 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(3-fluoropropylsulfanyl)acetate is sourced from PubChem (CID 123896033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).