2-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]acetic acid

C12H16O4S — CID 171874401

IUPAC2-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1C(O)C(O)CCS
InChIInChI=1S/C12H16O4S/c13-10(5-6-17)12(16)9-4-2-1-3-8(9)7-11(14)15/h1-4,10,12-13,16-17H,5-7H2,(H,14,15)
InChIKeyNTTZIACHHVLDOE-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.03
Rot. Bonds6

About 2-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]acetic acid

2-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]acetic acid (PubChem CID 171874401) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 2-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]acetic acid
PubChem CID171874401
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name2-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1C(O)C(O)CCS
InChIInChI=1S/C12H16O4S/c13-10(5-6-17)12(16)9-4-2-1-3-8(9)7-11(14)15/h1-4,10,12-13,16-17H,5-7H2,(H,14,15)
InChIKeyNTTZIACHHVLDOE-UHFFFAOYSA-N
XLogP1.03
TPSA77.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-aminoethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874150
1-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone
CID 171874044
2-[2-(dihydroxymethyl)phenyl]acetic acid
CID 178118262
methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)benzoate
CID 171874404
2-[2-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetic acid
CID 170830367
2-(1,2-dihydroxy-4-sulfanylbutyl)benzenesulfonic acid
CID 171875231
2-[2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
CID 171897691
2-[4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorophenyl]acetic acid
CID 171874634
methyl 2-[2-(1,2,4-trihydroxybutyl)phenyl]acetate
CID 171872872
1-(3-hydroxy-2-methylphenyl)-4-sulfanylbutane-1,2-diol
CID 171873724
2-(2-propan-2-ylphenyl)acetic acid;hydrochloride
CID 70396456
1-[2-(aminomethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170819603

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]acetic acid?
The IUPAC name of 2-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]acetic acid (CID 171874401) is 2-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]acetic acid is O=C(O)Cc1ccccc1C(O)C(O)CCS.
What is the InChIKey of 2-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]acetic acid?
The InChIKey is NTTZIACHHVLDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c13-10(5-6-17)12(16)9-4-2-1-3-8(9)7-11(14)15/h1-4,10,12-13,16-17H,5-7H2,(H,14,15).
What are the key properties of 2-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]acetic acid?
2-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]acetic acid has a molecular weight of 256.32 g/mol, XLogP of 1.03, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]acetic acid is sourced from PubChem (CID 171874401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).