2-[3-[(3S)-3-ethyl-4-oxopentyl]sulfanyl-2-hydroxypropoxy]acetic acid

C12H22O5S — CID 158781731

IUPAC2-[3-[(3S)-3-ethyl-4-oxopentyl]sulfanyl-2-hydroxypropoxy]acetic acid
SMILESCC[C@@H](CCSCC(O)COCC(=O)O)C(C)=O
InChIInChI=1S/C12H22O5S/c1-3-10(9(2)13)4-5-18-8-11(14)6-17-7-12(15)16/h10-11,14H,3-8H2,1-2H3,(H,15,16)/t10-,11?/m0/s1
InChIKeyIRDZKYNFKUPLBZ-VUWPPUDQSA-N
MW278.37 g/mol
LogP1.19
Rot. Bonds11

About 2-[3-[(3S)-3-ethyl-4-oxopentyl]sulfanyl-2-hydroxypropoxy]acetic acid

2-[3-[(3S)-3-ethyl-4-oxopentyl]sulfanyl-2-hydroxypropoxy]acetic acid (PubChem CID 158781731) has the molecular formula C12H22O5S and a molecular weight of 278.37 g/mol. Its IUPAC name is 2-[3-[(3S)-3-ethyl-4-oxopentyl]sulfanyl-2-hydroxypropoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(3S)-3-ethyl-4-oxopentyl]sulfanyl-2-hydroxypropoxy]acetic acid
PubChem CID158781731
Molecular FormulaC12H22O5S
Molecular Weight278.37 g/mol
Exact Mass278.12
IUPAC Name2-[3-[(3S)-3-ethyl-4-oxopentyl]sulfanyl-2-hydroxypropoxy]acetic acid
SMILESCC[C@@H](CCSCC(O)COCC(=O)O)C(C)=O
InChIInChI=1S/C12H22O5S/c1-3-10(9(2)13)4-5-18-8-11(14)6-17-7-12(15)16/h10-11,14H,3-8H2,1-2H3,(H,15,16)/t10-,11?/m0/s1
InChIKeyIRDZKYNFKUPLBZ-VUWPPUDQSA-N
XLogP1.19
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-ethyl-5-(2-hydroxybutylsulfanyl)pentan-2-one
CID 162132156
6-ethoxy-3-ethyl-5-hydroxyhexan-2-one
CID 79428529
1-ethoxy-3-propylsulfanylpropan-2-ol
CID 63932362
3-ethyl-5-fluoropentan-2-one
CID 80696730
2-[2-[2-[2-(3-hydroxypentoxy)ethoxy]ethoxy]ethoxy]acetic acid
CID 163504653
(2R)-2-amino-3-(4-hydroxyhexylsulfanyl)propanoic acid
CID 57060848
methyl 3-[2-hydroxy-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]sulfanylpropanoate
CID 157247547
2-(2-ethylhexoxy)acetic acid
CID 11651287
1-butoxy-3-pentylsulfanylpropan-2-ol
CID 107266532
6-ethoxy-3-ethylhexan-2-one
CID 65180817
acetic acid;3-(2,3-dihydroxypropoxy)propane-1,2-diol
CID 161329261
2-(3-ethoxy-2-hydroxypropyl)sulfanylbutanoic acid
CID 105353371

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-3-ethyl-4-oxopentyl]sulfanyl-2-hydroxypropoxy]acetic acid?
The IUPAC name of 2-[3-[(3S)-3-ethyl-4-oxopentyl]sulfanyl-2-hydroxypropoxy]acetic acid (CID 158781731) is 2-[3-[(3S)-3-ethyl-4-oxopentyl]sulfanyl-2-hydroxypropoxy]acetic acid.
What is the SMILES notation for 2-[3-[(3S)-3-ethyl-4-oxopentyl]sulfanyl-2-hydroxypropoxy]acetic acid?
The canonical SMILES for 2-[3-[(3S)-3-ethyl-4-oxopentyl]sulfanyl-2-hydroxypropoxy]acetic acid is CC[C@@H](CCSCC(O)COCC(=O)O)C(C)=O.
What is the InChIKey of 2-[3-[(3S)-3-ethyl-4-oxopentyl]sulfanyl-2-hydroxypropoxy]acetic acid?
The InChIKey is IRDZKYNFKUPLBZ-VUWPPUDQSA-N. The full InChI is InChI=1S/C12H22O5S/c1-3-10(9(2)13)4-5-18-8-11(14)6-17-7-12(15)16/h10-11,14H,3-8H2,1-2H3,(H,15,16)/t10-,11?/m0/s1.
What are the key properties of 2-[3-[(3S)-3-ethyl-4-oxopentyl]sulfanyl-2-hydroxypropoxy]acetic acid?
2-[3-[(3S)-3-ethyl-4-oxopentyl]sulfanyl-2-hydroxypropoxy]acetic acid has a molecular weight of 278.37 g/mol, XLogP of 1.19, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-3-ethyl-4-oxopentyl]sulfanyl-2-hydroxypropoxy]acetic acid is sourced from PubChem (CID 158781731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).