ethyl 5-ethylsulfanyl-3-hydroxy-2-propylpentanoate

C12H24O3S — CID 116505049

IUPACethyl 5-ethylsulfanyl-3-hydroxy-2-propylpentanoate
SMILESCCCC(C(=O)OCC)C(O)CCSCC
InChIInChI=1S/C12H24O3S/c1-4-7-10(12(14)15-5-2)11(13)8-9-16-6-3/h10-11,13H,4-9H2,1-3H3
InChIKeyBZGAZIUGHQPXBW-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.47
Rot. Bonds9

About ethyl 5-ethylsulfanyl-3-hydroxy-2-propylpentanoate

ethyl 5-ethylsulfanyl-3-hydroxy-2-propylpentanoate (PubChem CID 116505049) has the molecular formula C12H24O3S and a molecular weight of 248.39 g/mol. Its IUPAC name is ethyl 5-ethylsulfanyl-3-hydroxy-2-propylpentanoate.

Molecular Properties

Compound Nameethyl 5-ethylsulfanyl-3-hydroxy-2-propylpentanoate
PubChem CID116505049
Molecular FormulaC12H24O3S
Molecular Weight248.39 g/mol
Exact Mass248.14
IUPAC Nameethyl 5-ethylsulfanyl-3-hydroxy-2-propylpentanoate
SMILESCCCC(C(=O)OCC)C(O)CCSCC
InChIInChI=1S/C12H24O3S/c1-4-7-10(12(14)15-5-2)11(13)8-9-16-6-3/h10-11,13H,4-9H2,1-3H3
InChIKeyBZGAZIUGHQPXBW-UHFFFAOYSA-N
XLogP2.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,5-dihydroxy-2-propylpentanoate
CID 89428861
2-amino-5-ethylsulfanyl-3-hydroxypentanoic acid
CID 116504445
(2S)-2-amino-4-ethylsulfanylbutanoic acid;(2S)-2-aminopentanoic acid
CID 122574248
ethyl 3-hydroxy-2-octyltetradecanoate
CID 175541999
ethyl (2S)-2-(ethylamino)-4-ethylsulfanylbutanoate
CID 151544436
ethyl 2-[ethoxy(hydroxy)methyl]pentanoate
CID 123662696
2-(2-ethylsulfanylethyl)propanedioic acid
CID 87754532
ethyl 2-(diethoxymethyl)pentanoate
CID 24973425
1-O-ethyl 3-O-(2-ethylsulfanylethyl) 2-methylpropanedioate
CID 57313206
ethyl (2R,3S)-3-hydroxy-2-propylpent-4-enoate
CID 93481404
4-ethyl-1-ethylsulfanylhexan-3-ol
CID 116504800
ethyl 2-(cyclopropylamino)-4-ethylsulfanylbutanoate
CID 63035698

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethylsulfanyl-3-hydroxy-2-propylpentanoate?
The IUPAC name of ethyl 5-ethylsulfanyl-3-hydroxy-2-propylpentanoate (CID 116505049) is ethyl 5-ethylsulfanyl-3-hydroxy-2-propylpentanoate.
What is the SMILES notation for ethyl 5-ethylsulfanyl-3-hydroxy-2-propylpentanoate?
The canonical SMILES for ethyl 5-ethylsulfanyl-3-hydroxy-2-propylpentanoate is CCCC(C(=O)OCC)C(O)CCSCC.
What is the InChIKey of ethyl 5-ethylsulfanyl-3-hydroxy-2-propylpentanoate?
The InChIKey is BZGAZIUGHQPXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3S/c1-4-7-10(12(14)15-5-2)11(13)8-9-16-6-3/h10-11,13H,4-9H2,1-3H3.
What are the key properties of ethyl 5-ethylsulfanyl-3-hydroxy-2-propylpentanoate?
ethyl 5-ethylsulfanyl-3-hydroxy-2-propylpentanoate has a molecular weight of 248.39 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethylsulfanyl-3-hydroxy-2-propylpentanoate is sourced from PubChem (CID 116505049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).