2-(3,5-ditert-butylphenyl)sulfanylhexanoic acid

C20H32O2S — CID 21388430

IUPAC2-(3,5-ditert-butylphenyl)sulfanylhexanoic acid
SMILESCCCCC(Sc1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C20H32O2S/c1-8-9-10-17(18(21)22)23-16-12-14(19(2,3)4)11-15(13-16)20(5,6)7/h11-13,17H,8-10H2,1-7H3,(H,21,22)
InChIKeyVWKMZKHUIBFVKB-UHFFFAOYSA-N
MW336.54 g/mol
LogP6.02
Rot. Bonds6

About 2-(3,5-ditert-butylphenyl)sulfanylhexanoic acid

2-(3,5-ditert-butylphenyl)sulfanylhexanoic acid (PubChem CID 21388430) has the molecular formula C20H32O2S and a molecular weight of 336.54 g/mol. Its IUPAC name is 2-(3,5-ditert-butylphenyl)sulfanylhexanoic acid.

Molecular Properties

Compound Name2-(3,5-ditert-butylphenyl)sulfanylhexanoic acid
PubChem CID21388430
Molecular FormulaC20H32O2S
Molecular Weight336.54 g/mol
Exact Mass336.21
IUPAC Name2-(3,5-ditert-butylphenyl)sulfanylhexanoic acid
SMILESCCCCC(Sc1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C20H32O2S/c1-8-9-10-17(18(21)22)23-16-12-14(19(2,3)4)11-15(13-16)20(5,6)7/h11-13,17H,8-10H2,1-7H3,(H,21,22)
InChIKeyVWKMZKHUIBFVKB-UHFFFAOYSA-N
XLogP6.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.54
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(3,5-ditert-butylphenyl)sulfanylhexanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butylphenyl)sulfanylhexanoic acid?
The IUPAC name of 2-(3,5-ditert-butylphenyl)sulfanylhexanoic acid (CID 21388430) is 2-(3,5-ditert-butylphenyl)sulfanylhexanoic acid.
What is the SMILES notation for 2-(3,5-ditert-butylphenyl)sulfanylhexanoic acid?
The canonical SMILES for 2-(3,5-ditert-butylphenyl)sulfanylhexanoic acid is CCCCC(Sc1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(=O)O.
What is the InChIKey of 2-(3,5-ditert-butylphenyl)sulfanylhexanoic acid?
The InChIKey is VWKMZKHUIBFVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2S/c1-8-9-10-17(18(21)22)23-16-12-14(19(2,3)4)11-15(13-16)20(5,6)7/h11-13,17H,8-10H2,1-7H3,(H,21,22).
What are the key properties of 2-(3,5-ditert-butylphenyl)sulfanylhexanoic acid?
2-(3,5-ditert-butylphenyl)sulfanylhexanoic acid has a molecular weight of 336.54 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-ditert-butylphenyl)sulfanylhexanoic acid is sourced from PubChem (CID 21388430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).