propan-2-yl 2-(4-fluorobutylsulfanyl)acetate

C9H17FO2S — CID 123764787

IUPACpropan-2-yl 2-(4-fluorobutylsulfanyl)acetate
SMILESCC(C)OC(=O)CSCCCCF
InChIInChI=1S/C9H17FO2S/c1-8(2)12-9(11)7-13-6-4-3-5-10/h8H,3-7H2,1-2H3
InChIKeyJMWDBZNRSDFINU-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.42
Rot. Bonds7

About propan-2-yl 2-(4-fluorobutylsulfanyl)acetate

propan-2-yl 2-(4-fluorobutylsulfanyl)acetate (PubChem CID 123764787) has the molecular formula C9H17FO2S and a molecular weight of 208.30 g/mol. Its IUPAC name is propan-2-yl 2-(4-fluorobutylsulfanyl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(4-fluorobutylsulfanyl)acetate
PubChem CID123764787
Molecular FormulaC9H17FO2S
Molecular Weight208.30 g/mol
Exact Mass208.09
IUPAC Namepropan-2-yl 2-(4-fluorobutylsulfanyl)acetate
SMILESCC(C)OC(=O)CSCCCCF
InChIInChI=1S/C9H17FO2S/c1-8(2)12-9(11)7-13-6-4-3-5-10/h8H,3-7H2,1-2H3
InChIKeyJMWDBZNRSDFINU-UHFFFAOYSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
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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Related Compounds

Propanoic acid, 3-(butylthio)-, ethyl ester
CID 109982
Dithiothreitol tetraacetate
CID 162250
1-(Methylsulfanyl)propan-2-yl acetate
CID 12355469
(2-Ethoxy-2-oxoethyl)(dipropyl)sulfanium bromide
CID 116213
Acetic acid, (butylthio)-, ethyl ester
CID 10749796
Ethanethioic acid, S1,S1'-((2R,3R)-2,3-bis(acetyloxy)-1,4-butanediyl) ester
CID 100935
3-(Butylsulfanyl)propyl acetate
CID 252566
Propan-2-yl 2-methylsulfanylbutanoate
CID 11816174
2-Butylthioethyl acetate
CID 14343747
(3,3,3-Trifluoro-1-propylsulfanylpropyl) acetate
CID 10799463
[(2S)-1-[(2S)-2-(2,2,2-trifluoroacetyl)oxypropyl]sulfanylpropan-2-yl] 2,2,2-trifluoroacetate
CID 102014955
Ethyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetate
CID 13250827

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(4-fluorobutylsulfanyl)acetate?
The IUPAC name of propan-2-yl 2-(4-fluorobutylsulfanyl)acetate (CID 123764787) is propan-2-yl 2-(4-fluorobutylsulfanyl)acetate.
What is the SMILES notation for propan-2-yl 2-(4-fluorobutylsulfanyl)acetate?
The canonical SMILES for propan-2-yl 2-(4-fluorobutylsulfanyl)acetate is CC(C)OC(=O)CSCCCCF.
What is the InChIKey of propan-2-yl 2-(4-fluorobutylsulfanyl)acetate?
The InChIKey is JMWDBZNRSDFINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FO2S/c1-8(2)12-9(11)7-13-6-4-3-5-10/h8H,3-7H2,1-2H3.
What are the key properties of propan-2-yl 2-(4-fluorobutylsulfanyl)acetate?
propan-2-yl 2-(4-fluorobutylsulfanyl)acetate has a molecular weight of 208.30 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(4-fluorobutylsulfanyl)acetate is sourced from PubChem (CID 123764787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).