2-[[3-tert-butyl-5-(carboxymethylsulfanylmethyl)-4-hydroxyphenyl]methylsulfanyl]acetic acid

C16H22O5S2 — CID 22065456

IUPAC2-[[3-tert-butyl-5-(carboxymethylsulfanylmethyl)-4-hydroxyphenyl]methylsulfanyl]acetic acid
SMILESCC(C)(C)c1cc(CSCC(=O)O)cc(CSCC(=O)O)c1O
InChIInChI=1S/C16H22O5S2/c1-16(2,3)12-5-10(6-22-8-13(17)18)4-11(15(12)21)7-23-9-14(19)20/h4-5,21H,6-9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyAKFWYZBRXBSZJX-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.33
Rot. Bonds8

About 2-[[3-tert-butyl-5-(carboxymethylsulfanylmethyl)-4-hydroxyphenyl]methylsulfanyl]acetic acid

2-[[3-tert-butyl-5-(carboxymethylsulfanylmethyl)-4-hydroxyphenyl]methylsulfanyl]acetic acid (PubChem CID 22065456) has the molecular formula C16H22O5S2 and a molecular weight of 358.48 g/mol. Its IUPAC name is 2-[[3-tert-butyl-5-(carboxymethylsulfanylmethyl)-4-hydroxyphenyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-tert-butyl-5-(carboxymethylsulfanylmethyl)-4-hydroxyphenyl]methylsulfanyl]acetic acid
PubChem CID22065456
Molecular FormulaC16H22O5S2
Molecular Weight358.48 g/mol
Exact Mass358.09
IUPAC Name2-[[3-tert-butyl-5-(carboxymethylsulfanylmethyl)-4-hydroxyphenyl]methylsulfanyl]acetic acid
SMILESCC(C)(C)c1cc(CSCC(=O)O)cc(CSCC(=O)O)c1O
InChIInChI=1S/C16H22O5S2/c1-16(2,3)12-5-10(6-22-8-13(17)18)4-11(15(12)21)7-23-9-14(19)20/h4-5,21H,6-9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyAKFWYZBRXBSZJX-UHFFFAOYSA-N
XLogP3.33
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-tert-butyl-5-(carboxymethylsulfanylmethyl)-4-hydroxyphenyl]methylsulfanyl]acetic acid;N-dodecyldodecan-1-amine
CID 87221384
2-tert-butyl-4,6-bis(octadecylsulfanylmethyl)phenol
CID 22065486
ethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]acetate
CID 13344807
3-[3-[[2-(4-anilinoanilino)-2-oxoethyl]sulfanylmethyl]-5-tert-butyl-4-hydroxyphenyl]-N-(4-anilinophenyl)propanamide
CID 54371371
2-(5-bromo-3-tert-butyl-2-hydroxyphenyl)acetic acid
CID 117463139
calcium;3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoic acid;hydride
CID 174104458
2-hydroxyethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]propanoate
CID 57172607
4-[3-carboxy-4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid;2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanylmethyl]phenol
CID 158722292
1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-2-one
CID 20708554
3-[[3-tert-butyl-5-[[4-(dibutylamino)-3-methyl-4-oxobutan-2-yl]sulfanylmethyl]-4-hydroxyphenyl]methylsulfanyl]-2-methylbutanoic acid
CID 87221379
2-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylsulfanylmethyl]-6-methylphenol
CID 87160979
acetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
CID 162335538

Frequently Asked Questions

What is the IUPAC name of 2-[[3-tert-butyl-5-(carboxymethylsulfanylmethyl)-4-hydroxyphenyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[3-tert-butyl-5-(carboxymethylsulfanylmethyl)-4-hydroxyphenyl]methylsulfanyl]acetic acid (CID 22065456) is 2-[[3-tert-butyl-5-(carboxymethylsulfanylmethyl)-4-hydroxyphenyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-tert-butyl-5-(carboxymethylsulfanylmethyl)-4-hydroxyphenyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[3-tert-butyl-5-(carboxymethylsulfanylmethyl)-4-hydroxyphenyl]methylsulfanyl]acetic acid is CC(C)(C)c1cc(CSCC(=O)O)cc(CSCC(=O)O)c1O.
What is the InChIKey of 2-[[3-tert-butyl-5-(carboxymethylsulfanylmethyl)-4-hydroxyphenyl]methylsulfanyl]acetic acid?
The InChIKey is AKFWYZBRXBSZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5S2/c1-16(2,3)12-5-10(6-22-8-13(17)18)4-11(15(12)21)7-23-9-14(19)20/h4-5,21H,6-9H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[3-tert-butyl-5-(carboxymethylsulfanylmethyl)-4-hydroxyphenyl]methylsulfanyl]acetic acid?
2-[[3-tert-butyl-5-(carboxymethylsulfanylmethyl)-4-hydroxyphenyl]methylsulfanyl]acetic acid has a molecular weight of 358.48 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-tert-butyl-5-(carboxymethylsulfanylmethyl)-4-hydroxyphenyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 22065456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).