2-[3,4-dimethyl-5-[(Z)-4-methylpent-2-en-3-yl]sulfanylphenyl]-2,2-difluoroacetic acid;2-methylpropane

C20H30F2O2S — CID 155722423

IUPAC2-[3,4-dimethyl-5-[(Z)-4-methylpent-2-en-3-yl]sulfanylphenyl]-2,2-difluoroacetic acid;2-methylpropane
SMILESC/C=C(\Sc1cc(C(F)(F)C(=O)O)cc(C)c1C)C(C)C.CC(C)C
InChIInChI=1S/C16H20F2O2S.C4H10/c1-6-13(9(2)3)21-14-8-12(7-10(4)11(14)5)16(17,18)15(19)20;1-4(2)3/h6-9H,1-5H3,(H,19,20);4H,1-3H3/b13-6-;
InChIKeyHHKILIOZHAIYBP-FJMCHERXSA-N
MW372.52 g/mol
LogP6.79
Rot. Bonds5

About 2-[3,4-dimethyl-5-[(Z)-4-methylpent-2-en-3-yl]sulfanylphenyl]-2,2-difluoroacetic acid;2-methylpropane

2-[3,4-dimethyl-5-[(Z)-4-methylpent-2-en-3-yl]sulfanylphenyl]-2,2-difluoroacetic acid;2-methylpropane (PubChem CID 155722423) has the molecular formula C20H30F2O2S and a molecular weight of 372.52 g/mol. Its IUPAC name is 2-[3,4-dimethyl-5-[(Z)-4-methylpent-2-en-3-yl]sulfanylphenyl]-2,2-difluoroacetic acid;2-methylpropane.

Molecular Properties

Compound Name2-[3,4-dimethyl-5-[(Z)-4-methylpent-2-en-3-yl]sulfanylphenyl]-2,2-difluoroacetic acid;2-methylpropane
PubChem CID155722423
Molecular FormulaC20H30F2O2S
Molecular Weight372.52 g/mol
Exact Mass372.19
IUPAC Name2-[3,4-dimethyl-5-[(Z)-4-methylpent-2-en-3-yl]sulfanylphenyl]-2,2-difluoroacetic acid;2-methylpropane
SMILESC/C=C(\Sc1cc(C(F)(F)C(=O)O)cc(C)c1C)C(C)C.CC(C)C
InChIInChI=1S/C16H20F2O2S.C4H10/c1-6-13(9(2)3)21-14-8-12(7-10(4)11(14)5)16(17,18)15(19)20;1-4(2)3/h6-9H,1-5H3,(H,19,20);4H,1-3H3/b13-6-;
InChIKeyHHKILIOZHAIYBP-FJMCHERXSA-N
XLogP6.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.52
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[3,4-dimethyl-5-[(Z)-4-methylpent-2-en-3-yl]sulfanylphenyl]-2,2-difluoroacetic acid;2-methylpropane 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-[3,4-dimethyl-5-[(Z)-4-methylpent-2-en-3-yl]sulfanylphenyl]-2,2-difluoroacetic acid;2-methylpropane?
The IUPAC name of 2-[3,4-dimethyl-5-[(Z)-4-methylpent-2-en-3-yl]sulfanylphenyl]-2,2-difluoroacetic acid;2-methylpropane (CID 155722423) is 2-[3,4-dimethyl-5-[(Z)-4-methylpent-2-en-3-yl]sulfanylphenyl]-2,2-difluoroacetic acid;2-methylpropane.
What is the SMILES notation for 2-[3,4-dimethyl-5-[(Z)-4-methylpent-2-en-3-yl]sulfanylphenyl]-2,2-difluoroacetic acid;2-methylpropane?
The canonical SMILES for 2-[3,4-dimethyl-5-[(Z)-4-methylpent-2-en-3-yl]sulfanylphenyl]-2,2-difluoroacetic acid;2-methylpropane is C/C=C(\Sc1cc(C(F)(F)C(=O)O)cc(C)c1C)C(C)C.CC(C)C.
What is the InChIKey of 2-[3,4-dimethyl-5-[(Z)-4-methylpent-2-en-3-yl]sulfanylphenyl]-2,2-difluoroacetic acid;2-methylpropane?
The InChIKey is HHKILIOZHAIYBP-FJMCHERXSA-N. The full InChI is InChI=1S/C16H20F2O2S.C4H10/c1-6-13(9(2)3)21-14-8-12(7-10(4)11(14)5)16(17,18)15(19)20;1-4(2)3/h6-9H,1-5H3,(H,19,20);4H,1-3H3/b13-6-;.
What are the key properties of 2-[3,4-dimethyl-5-[(Z)-4-methylpent-2-en-3-yl]sulfanylphenyl]-2,2-difluoroacetic acid;2-methylpropane?
2-[3,4-dimethyl-5-[(Z)-4-methylpent-2-en-3-yl]sulfanylphenyl]-2,2-difluoroacetic acid;2-methylpropane has a molecular weight of 372.52 g/mol, XLogP of 6.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dimethyl-5-[(Z)-4-methylpent-2-en-3-yl]sulfanylphenyl]-2,2-difluoroacetic acid;2-methylpropane is sourced from PubChem (CID 155722423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).