ethyl 2-(2-propyl-4-sulfanylphenoxy)propanoate

C14H20O3S — CID 21109488

IUPACethyl 2-(2-propyl-4-sulfanylphenoxy)propanoate
SMILESCCCc1cc(S)ccc1OC(C)C(=O)OCC
InChIInChI=1S/C14H20O3S/c1-4-6-11-9-12(18)7-8-13(11)17-10(3)14(15)16-5-2/h7-10,18H,4-6H2,1-3H3
InChIKeyYXTABYFNKFUIEW-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.26
Rot. Bonds6

About ethyl 2-(2-propyl-4-sulfanylphenoxy)propanoate

ethyl 2-(2-propyl-4-sulfanylphenoxy)propanoate (PubChem CID 21109488) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is ethyl 2-(2-propyl-4-sulfanylphenoxy)propanoate.

Molecular Properties

Compound Nameethyl 2-(2-propyl-4-sulfanylphenoxy)propanoate
PubChem CID21109488
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Nameethyl 2-(2-propyl-4-sulfanylphenoxy)propanoate
SMILESCCCc1cc(S)ccc1OC(C)C(=O)OCC
InChIInChI=1S/C14H20O3S/c1-4-6-11-9-12(18)7-8-13(11)17-10(3)14(15)16-5-2/h7-10,18H,4-6H2,1-3H3
InChIKeyYXTABYFNKFUIEW-UHFFFAOYSA-N
XLogP3.26
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-(2,6-dipropylphenoxy)propanoate
CID 125497853
ethyl 2-[2-(bromomethyl)phenoxy]propanoate
CID 11808300
ethyl 2-[2-(2-aminobutyl)-4-methylphenoxy]propanoate
CID 63326295
ethyl 2-[2-[(1R)-1-aminoethyl]-4-methylphenoxy]propanoate
CID 78936226
ethyl 2-[4-[(1S)-1-hydroxyethyl]-2-methylphenoxy]propanoate
CID 113387042
ethyl 2-[[2-(hydroxymethyl)-6-methyl-3-pyridinyl]oxy]propanoate
CID 79169271
2-[3-chloro-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]acetic acid
CID 110190887
ethyl 2-(2,4-dichloro-3-methylphenoxy)propanoate
CID 14721691
ethyl 2-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]propanoate
CID 107696451
ethyl 2-[2-[(tert-butylamino)methyl]phenoxy]propanoate
CID 63062046
ethyl (2R)-2-(4-cyano-2-methoxyphenoxy)propanoate
CID 7371866
ethyl 2-[2-[(1S)-1-hydroxyethyl]phenoxy]propanoate
CID 78931073

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-propyl-4-sulfanylphenoxy)propanoate?
The IUPAC name of ethyl 2-(2-propyl-4-sulfanylphenoxy)propanoate (CID 21109488) is ethyl 2-(2-propyl-4-sulfanylphenoxy)propanoate.
What is the SMILES notation for ethyl 2-(2-propyl-4-sulfanylphenoxy)propanoate?
The canonical SMILES for ethyl 2-(2-propyl-4-sulfanylphenoxy)propanoate is CCCc1cc(S)ccc1OC(C)C(=O)OCC.
What is the InChIKey of ethyl 2-(2-propyl-4-sulfanylphenoxy)propanoate?
The InChIKey is YXTABYFNKFUIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-4-6-11-9-12(18)7-8-13(11)17-10(3)14(15)16-5-2/h7-10,18H,4-6H2,1-3H3.
What are the key properties of ethyl 2-(2-propyl-4-sulfanylphenoxy)propanoate?
ethyl 2-(2-propyl-4-sulfanylphenoxy)propanoate has a molecular weight of 268.38 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-propyl-4-sulfanylphenoxy)propanoate is sourced from PubChem (CID 21109488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).