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

C10H19FO2S — CID 123163979

IUPACpropan-2-yl 2-(4-fluoropentylsulfanyl)acetate
SMILESCC(F)CCCSCC(=O)OC(C)C
InChIInChI=1S/C10H19FO2S/c1-8(2)13-10(12)7-14-6-4-5-9(3)11/h8-9H,4-7H2,1-3H3
InChIKeyIHOISZCAJXLAPS-UHFFFAOYSA-N
MW222.32 g/mol
LogP2.81
Rot. Bonds7

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

propan-2-yl 2-(4-fluoropentylsulfanyl)acetate (PubChem CID 123163979) has the molecular formula C10H19FO2S and a molecular weight of 222.32 g/mol. Its IUPAC name is propan-2-yl 2-(4-fluoropentylsulfanyl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(4-fluoropentylsulfanyl)acetate
PubChem CID123163979
Molecular FormulaC10H19FO2S
Molecular Weight222.32 g/mol
Exact Mass222.11
IUPAC Namepropan-2-yl 2-(4-fluoropentylsulfanyl)acetate
SMILESCC(F)CCCSCC(=O)OC(C)C
InChIInChI=1S/C10H19FO2S/c1-8(2)13-10(12)7-14-6-4-5-9(3)11/h8-9H,4-7H2,1-3H3
InChIKeyIHOISZCAJXLAPS-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.32
LogP ≤ 52.81
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

Thian-4-yl acetate
CID 294829
4-(Acetyloxy)-1-methylthian-1-ium iodide
CID 3042006
3-(Butylsulfanyl)propyl acetate
CID 252566
Acetic acid, (butylthio)-, ethyl ester
CID 10749796
2-Butylthioethyl acetate
CID 14343747
Butyl 2-(4-fluorobutylsulfanyl)propanoate
CID 87339688
Ethyl 2-(4-fluoropentylsulfanyl)propanoate
CID 87339803
Propan-2-yl 2-(5-fluoropentylsulfanyl)pentanoate
CID 87339807
Ethyl 2-(4-fluoroheptylsulfanyl)propanoate
CID 87339844
Ethyl 2-(6,6-difluorohexylsulfanyl)propanoate
CID 87339864
2-Methylpropyl 2-(4-fluorobutylsulfanyl)propanoate
CID 87339869
Propan-2-yl 2-(4-fluorobutylsulfanyl)propanoate
CID 87339903

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(4-fluoropentylsulfanyl)acetate?
The IUPAC name of propan-2-yl 2-(4-fluoropentylsulfanyl)acetate (CID 123163979) is propan-2-yl 2-(4-fluoropentylsulfanyl)acetate.
What is the SMILES notation for propan-2-yl 2-(4-fluoropentylsulfanyl)acetate?
The canonical SMILES for propan-2-yl 2-(4-fluoropentylsulfanyl)acetate is CC(F)CCCSCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-(4-fluoropentylsulfanyl)acetate?
The InChIKey is IHOISZCAJXLAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19FO2S/c1-8(2)13-10(12)7-14-6-4-5-9(3)11/h8-9H,4-7H2,1-3H3.
What are the key properties of propan-2-yl 2-(4-fluoropentylsulfanyl)acetate?
propan-2-yl 2-(4-fluoropentylsulfanyl)acetate has a molecular weight of 222.32 g/mol, XLogP of 2.81, 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-fluoropentylsulfanyl)acetate is sourced from PubChem (CID 123163979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).