2-[[2,4-bis(sulfanyl)phenyl]methoxy]pentanoic acid

C12H16O3S2 — CID 141382533

IUPAC2-[[2,4-bis(sulfanyl)phenyl]methoxy]pentanoic acid
SMILESCCCC(OCc1ccc(S)cc1S)C(=O)O
InChIInChI=1S/C12H16O3S2/c1-2-3-10(12(13)14)15-7-8-4-5-9(16)6-11(8)17/h4-6,10,16-17H,2-3,7H2,1H3,(H,13,14)
InChIKeyJHWMIRIVDLGLJS-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.03
Rot. Bonds6

About 2-[[2,4-bis(sulfanyl)phenyl]methoxy]pentanoic acid

2-[[2,4-bis(sulfanyl)phenyl]methoxy]pentanoic acid (PubChem CID 141382533) has the molecular formula C12H16O3S2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-[[2,4-bis(sulfanyl)phenyl]methoxy]pentanoic acid.

Molecular Properties

Compound Name2-[[2,4-bis(sulfanyl)phenyl]methoxy]pentanoic acid
PubChem CID141382533
Molecular FormulaC12H16O3S2
Molecular Weight272.39 g/mol
Exact Mass272.05
IUPAC Name2-[[2,4-bis(sulfanyl)phenyl]methoxy]pentanoic acid
SMILESCCCC(OCc1ccc(S)cc1S)C(=O)O
InChIInChI=1S/C12H16O3S2/c1-2-3-10(12(13)14)15-7-8-4-5-9(16)6-11(8)17/h4-6,10,16-17H,2-3,7H2,1H3,(H,13,14)
InChIKeyJHWMIRIVDLGLJS-UHFFFAOYSA-N
XLogP3.03
TPSA46.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromophenyl)methoxy]pentanoic acid
CID 83037540
2-(1,3-benzodioxol-5-ylmethoxy)pentanoic acid
CID 83038249
2-[(3-chlorophenyl)methoxy]pentanoic acid
CID 83038083
2-[(2,5-dimethylphenyl)methoxy]butanoic acid
CID 91576786
(2R)-2-phenylmethoxyoctadecanoic acid
CID 102498485
2-(benzenecarbonothioyloxy)pentanoic acid
CID 174841835
2-(2-ethylphenoxy)pentanoic acid
CID 83038631
2-[3-[(1R)-1-hydroxyethyl]phenoxy]pentanoic acid
CID 83042004
2-(2-ethoxyethoxy)pentanoic acid
CID 83037428
2-phenylmethoxybutanoic acid
CID 11816388
2-[(3-methoxyphenyl)methoxy]dodecanoic acid
CID 67004671
2-(3-fluoro-4-methylphenoxy)pentanoic acid
CID 107168408

Frequently Asked Questions

What is the IUPAC name of 2-[[2,4-bis(sulfanyl)phenyl]methoxy]pentanoic acid?
The IUPAC name of 2-[[2,4-bis(sulfanyl)phenyl]methoxy]pentanoic acid (CID 141382533) is 2-[[2,4-bis(sulfanyl)phenyl]methoxy]pentanoic acid.
What is the SMILES notation for 2-[[2,4-bis(sulfanyl)phenyl]methoxy]pentanoic acid?
The canonical SMILES for 2-[[2,4-bis(sulfanyl)phenyl]methoxy]pentanoic acid is CCCC(OCc1ccc(S)cc1S)C(=O)O.
What is the InChIKey of 2-[[2,4-bis(sulfanyl)phenyl]methoxy]pentanoic acid?
The InChIKey is JHWMIRIVDLGLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S2/c1-2-3-10(12(13)14)15-7-8-4-5-9(16)6-11(8)17/h4-6,10,16-17H,2-3,7H2,1H3,(H,13,14).
What are the key properties of 2-[[2,4-bis(sulfanyl)phenyl]methoxy]pentanoic acid?
2-[[2,4-bis(sulfanyl)phenyl]methoxy]pentanoic acid has a molecular weight of 272.39 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,4-bis(sulfanyl)phenyl]methoxy]pentanoic acid is sourced from PubChem (CID 141382533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).