2-[(3,5-ditert-butylphenyl)-hydroxymethyl]sulfanylacetic acid

C17H26O3S — CID 141410423

IUPAC2-[(3,5-ditert-butylphenyl)-hydroxymethyl]sulfanylacetic acid
SMILESCC(C)(C)c1cc(C(O)SCC(=O)O)cc(C(C)(C)C)c1
InChIInChI=1S/C17H26O3S/c1-16(2,3)12-7-11(15(20)21-10-14(18)19)8-13(9-12)17(4,5)6/h7-9,15,20H,10H2,1-6H3,(H,18,19)
InChIKeyZLOPJZXKIWJWGH-UHFFFAOYSA-N
MW310.46 g/mol
LogP4.09
Rot. Bonds4

About 2-[(3,5-ditert-butylphenyl)-hydroxymethyl]sulfanylacetic acid

2-[(3,5-ditert-butylphenyl)-hydroxymethyl]sulfanylacetic acid (PubChem CID 141410423) has the molecular formula C17H26O3S and a molecular weight of 310.46 g/mol. Its IUPAC name is 2-[(3,5-ditert-butylphenyl)-hydroxymethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(3,5-ditert-butylphenyl)-hydroxymethyl]sulfanylacetic acid
PubChem CID141410423
Molecular FormulaC17H26O3S
Molecular Weight310.46 g/mol
Exact Mass310.16
IUPAC Name2-[(3,5-ditert-butylphenyl)-hydroxymethyl]sulfanylacetic acid
SMILESCC(C)(C)c1cc(C(O)SCC(=O)O)cc(C(C)(C)C)c1
InChIInChI=1S/C17H26O3S/c1-16(2,3)12-7-11(15(20)21-10-14(18)19)8-13(9-12)17(4,5)6/h7-9,15,20H,10H2,1-6H3,(H,18,19)
InChIKeyZLOPJZXKIWJWGH-UHFFFAOYSA-N
XLogP4.09
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[(3,5-ditert-butylphenyl)-hydroxymethyl]sulfanylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3,5-ditert-butylphenyl)-hydroxymethoxy]-3-oxopropanoic acid
CID 70183398
1-(3,5-ditert-butylphenyl)-3-sulfanylpropane-1,2-diol
CID 170821080
2,4-bis[3-tert-butyl-5-(1-hydroxy-2-methylpropan-2-yl)phenyl]pentan-3-one
CID 174715219
2,4-bis[3-tert-butyl-5-(2-hydroxypropan-2-yl)phenyl]pentan-3-one
CID 174708470
5-tert-butylbenzene-1,3-dicarboxylic acid
CID 159495338
(3,5-ditert-butylphenyl)-[5-[(3,5-ditert-butylphenyl)-hydroxymethyl]-1H-pyrrol-2-yl]methanol
CID 177493837
2-(3,5-ditert-butylphenyl)sulfanyloctanoic acid
CID 21388438
terbium;bis(1,3,5-tritert-butylbenzene)
CID 134902614
2-(3,5-ditert-butylphenyl)sulfanyl-2-methylheptanoic acid
CID 21388414
3-(3,5-ditert-butylphenyl)-2,3-dihydroxypropanenitrile
CID 171871434
(3,5-ditert-butylphenyl)methyl hydrogen carbonate
CID 67161343
2-(5-tert-butyl-2,3-dihydroxyphenyl)acetic acid
CID 117321860

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-ditert-butylphenyl)-hydroxymethyl]sulfanylacetic acid?
The IUPAC name of 2-[(3,5-ditert-butylphenyl)-hydroxymethyl]sulfanylacetic acid (CID 141410423) is 2-[(3,5-ditert-butylphenyl)-hydroxymethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(3,5-ditert-butylphenyl)-hydroxymethyl]sulfanylacetic acid?
The canonical SMILES for 2-[(3,5-ditert-butylphenyl)-hydroxymethyl]sulfanylacetic acid is CC(C)(C)c1cc(C(O)SCC(=O)O)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[(3,5-ditert-butylphenyl)-hydroxymethyl]sulfanylacetic acid?
The InChIKey is ZLOPJZXKIWJWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3S/c1-16(2,3)12-7-11(15(20)21-10-14(18)19)8-13(9-12)17(4,5)6/h7-9,15,20H,10H2,1-6H3,(H,18,19).
What are the key properties of 2-[(3,5-ditert-butylphenyl)-hydroxymethyl]sulfanylacetic acid?
2-[(3,5-ditert-butylphenyl)-hydroxymethyl]sulfanylacetic acid has a molecular weight of 310.46 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-ditert-butylphenyl)-hydroxymethyl]sulfanylacetic acid is sourced from PubChem (CID 141410423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).