2-[[[4-(hydroxymethyl)phenyl]disulfanyl]methyl]butanoic acid

C12H16O3S2 — CID 163422381

IUPAC2-[[[4-(hydroxymethyl)phenyl]disulfanyl]methyl]butanoic acid
SMILESCCC(CSSc1ccc(CO)cc1)C(=O)O
InChIInChI=1S/C12H16O3S2/c1-2-10(12(14)15)8-16-17-11-5-3-9(7-13)4-6-11/h3-6,10,13H,2,7-8H2,1H3,(H,14,15)
InChIKeyAJNJFDBQQPHCFJ-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.03
Rot. Bonds7

About 2-[[[4-(hydroxymethyl)phenyl]disulfanyl]methyl]butanoic acid

2-[[[4-(hydroxymethyl)phenyl]disulfanyl]methyl]butanoic acid (PubChem CID 163422381) has the molecular formula C12H16O3S2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-[[[4-(hydroxymethyl)phenyl]disulfanyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[[4-(hydroxymethyl)phenyl]disulfanyl]methyl]butanoic acid
PubChem CID163422381
Molecular FormulaC12H16O3S2
Molecular Weight272.39 g/mol
Exact Mass272.05
IUPAC Name2-[[[4-(hydroxymethyl)phenyl]disulfanyl]methyl]butanoic acid
SMILESCCC(CSSc1ccc(CO)cc1)C(=O)O
InChIInChI=1S/C12H16O3S2/c1-2-10(12(14)15)8-16-17-11-5-3-9(7-13)4-6-11/h3-6,10,13H,2,7-8H2,1H3,(H,14,15)
InChIKeyAJNJFDBQQPHCFJ-UHFFFAOYSA-N
XLogP3.03
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(benzylsulfanylmethyl)butanoic acid
CID 57071820
2-[[5-(hydroxymethyl)-2-pyridinyl]methyl]butanoic acid
CID 67022359
acetic acid;[4-(hydroxymethyl)phenyl]methanol
CID 71354218
2-amino-3-(4-ethylphenyl)sulfanylpropanoic acid
CID 117034707
(2R)-1-[4-(hydroxymethyl)phenyl]sulfanylpropan-2-ol
CID 106933440
(2R)-2-(hydroxymethyl)butanoic acid
CID 11586303
ethane;2-ethylbutanoic acid
CID 142229949
CID 123134376
CID 123134376
CID 87086045
CID 87086045
2-[(4-butan-2-ylphenyl)methyl]butanoic acid
CID 116930604
(2R)-2-[(3,4-dimethylphenyl)methyl]butanoic acid
CID 94240674
2-[(2,5-dimethylpyrrol-1-yl)methyl]butanoic acid
CID 19761791

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(hydroxymethyl)phenyl]disulfanyl]methyl]butanoic acid?
The IUPAC name of 2-[[[4-(hydroxymethyl)phenyl]disulfanyl]methyl]butanoic acid (CID 163422381) is 2-[[[4-(hydroxymethyl)phenyl]disulfanyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[[4-(hydroxymethyl)phenyl]disulfanyl]methyl]butanoic acid?
The canonical SMILES for 2-[[[4-(hydroxymethyl)phenyl]disulfanyl]methyl]butanoic acid is CCC(CSSc1ccc(CO)cc1)C(=O)O.
What is the InChIKey of 2-[[[4-(hydroxymethyl)phenyl]disulfanyl]methyl]butanoic acid?
The InChIKey is AJNJFDBQQPHCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S2/c1-2-10(12(14)15)8-16-17-11-5-3-9(7-13)4-6-11/h3-6,10,13H,2,7-8H2,1H3,(H,14,15).
What are the key properties of 2-[[[4-(hydroxymethyl)phenyl]disulfanyl]methyl]butanoic acid?
2-[[[4-(hydroxymethyl)phenyl]disulfanyl]methyl]butanoic acid has a molecular weight of 272.39 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(hydroxymethyl)phenyl]disulfanyl]methyl]butanoic acid is sourced from PubChem (CID 163422381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).