2-methyl-2-phenylbutanethioic S-acid

C11H14OS — CID 87854025

IUPAC2-methyl-2-phenylbutanethioic S-acid
SMILESCCC(C)(C(=O)S)c1ccccc1
InChIInChI=1S/C11H14OS/c1-3-11(2,10(12)13)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H,12,13)
InChIKeyFLECPOVKQFMGCC-UHFFFAOYSA-N
MW194.30 g/mol
LogP2.81
Rot. Bonds3

About 2-methyl-2-phenylbutanethioic S-acid

2-methyl-2-phenylbutanethioic S-acid (PubChem CID 87854025) has the molecular formula C11H14OS and a molecular weight of 194.30 g/mol. Its IUPAC name is 2-methyl-2-phenylbutanethioic S-acid.

Molecular Properties

Compound Name2-methyl-2-phenylbutanethioic S-acid
PubChem CID87854025
Molecular FormulaC11H14OS
Molecular Weight194.30 g/mol
Exact Mass194.08
IUPAC Name2-methyl-2-phenylbutanethioic S-acid
SMILESCCC(C)(C(=O)S)c1ccccc1
InChIInChI=1S/C11H14OS/c1-3-11(2,10(12)13)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H,12,13)
InChIKeyFLECPOVKQFMGCC-UHFFFAOYSA-N
XLogP2.81
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methyl-2-phenylbutanoate
CID 562613
1-dibutylphosphoryl-2-methyl-2-phenylbutan-1-one
CID 22910527
(3S)-3-methyl-3-phenylhexan-2-one
CID 54421490
(2R)-1-hydroxy-2-methyl-2-phenylpentan-3-one
CID 101403805
3-bromo-2-methyl-2-phenylpropanoic acid
CID 131843257
carbonic acid;1-phenylpropane-1,1-diol
CID 158239997
3-ethoxy-2-methyl-2-phenylpropanoic acid
CID 174890846
2-phenylpropan-2-yl 2,2-dimethylbutanoate
CID 18730969
calcium;hydride;2-methyl-2-phenylhexanoic acid
CID 175225013
2,2-diethyl-3-methyl-3-phenylbutanoic acid
CID 68577866
2-hydroxy-2-phenylpropanebis(thioic S-acid)
CID 54385929
2-methyl-2-phenyldecanoic acid
CID 154177551

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-phenylbutanethioic S-acid?
The IUPAC name of 2-methyl-2-phenylbutanethioic S-acid (CID 87854025) is 2-methyl-2-phenylbutanethioic S-acid.
What is the SMILES notation for 2-methyl-2-phenylbutanethioic S-acid?
The canonical SMILES for 2-methyl-2-phenylbutanethioic S-acid is CCC(C)(C(=O)S)c1ccccc1.
What is the InChIKey of 2-methyl-2-phenylbutanethioic S-acid?
The InChIKey is FLECPOVKQFMGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS/c1-3-11(2,10(12)13)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H,12,13).
What are the key properties of 2-methyl-2-phenylbutanethioic S-acid?
2-methyl-2-phenylbutanethioic S-acid has a molecular weight of 194.30 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-phenylbutanethioic S-acid is sourced from PubChem (CID 87854025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).