propyl 2-(4-fluorohexylsulfanyl)hexanoate

C15H29FO2S — CID 87340018

IUPACpropyl 2-(4-fluorohexylsulfanyl)hexanoate
SMILESCCCCC(SCCCC(F)CC)C(=O)OCCC
InChIInChI=1S/C15H29FO2S/c1-4-7-10-14(15(17)18-11-5-2)19-12-8-9-13(16)6-3/h13-14H,4-12H2,1-3H3
InChIKeyCRMWWCQXDDAZQU-UHFFFAOYSA-N
MW292.46 g/mol
LogP4.76
Rot. Bonds12

About propyl 2-(4-fluorohexylsulfanyl)hexanoate

propyl 2-(4-fluorohexylsulfanyl)hexanoate (PubChem CID 87340018) has the molecular formula C15H29FO2S and a molecular weight of 292.46 g/mol. Its IUPAC name is propyl 2-(4-fluorohexylsulfanyl)hexanoate.

Molecular Properties

Compound Namepropyl 2-(4-fluorohexylsulfanyl)hexanoate
PubChem CID87340018
Molecular FormulaC15H29FO2S
Molecular Weight292.46 g/mol
Exact Mass292.19
IUPAC Namepropyl 2-(4-fluorohexylsulfanyl)hexanoate
SMILESCCCCC(SCCCC(F)CC)C(=O)OCCC
InChIInChI=1S/C15H29FO2S/c1-4-7-10-14(15(17)18-11-5-2)19-12-8-9-13(16)6-3/h13-14H,4-12H2,1-3H3
InChIKeyCRMWWCQXDDAZQU-UHFFFAOYSA-N
XLogP4.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.46
LogP ≤ 54.76
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

S-(1-(2-(Acetyloxy)ethyl)butyl) ethanethioate
CID 2733977
3-(Methylthio)propyl hexanoate
CID 46779102
Ethyl 5-(methylthio)valerate
CID 57509241
(S)-3-Methylthiohexyl butyrate
CID 537755
(S)-3-Methylthiohexyl hexanoate
CID 543585
1-Oxa-6-thiacycloheptadecan-17-one
CID 137251
1-Oxa-6-thiacyclopentadecan-15-one
CID 137173
7-Thia-15-pentadecanolide
CID 10634975
6-(Trifluoromethylthio)hexanoic acid ethyl ester
CID 122376065
Ethyl 8-(trifluoromethylsulfanyl)octanoate
CID 162411593
Diethyl 5,5'-sulfanediyldipentanoate
CID 264838
1-Oxa-6-thiacyclohexadecan-16-one
CID 18799197

Frequently Asked Questions

What is the IUPAC name of propyl 2-(4-fluorohexylsulfanyl)hexanoate?
The IUPAC name of propyl 2-(4-fluorohexylsulfanyl)hexanoate (CID 87340018) is propyl 2-(4-fluorohexylsulfanyl)hexanoate.
What is the SMILES notation for propyl 2-(4-fluorohexylsulfanyl)hexanoate?
The canonical SMILES for propyl 2-(4-fluorohexylsulfanyl)hexanoate is CCCCC(SCCCC(F)CC)C(=O)OCCC.
What is the InChIKey of propyl 2-(4-fluorohexylsulfanyl)hexanoate?
The InChIKey is CRMWWCQXDDAZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29FO2S/c1-4-7-10-14(15(17)18-11-5-2)19-12-8-9-13(16)6-3/h13-14H,4-12H2,1-3H3.
What are the key properties of propyl 2-(4-fluorohexylsulfanyl)hexanoate?
propyl 2-(4-fluorohexylsulfanyl)hexanoate has a molecular weight of 292.46 g/mol, XLogP of 4.76, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(4-fluorohexylsulfanyl)hexanoate is sourced from PubChem (CID 87340018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).