S-(4-tert-butylphenyl) methanethioate

C11H14OS — CID 117033674

IUPACS-(4-tert-butylphenyl) methanethioate
SMILESCC(C)(C)c1ccc(SC=O)cc1
InChIInChI=1S/C11H14OS/c1-11(2,3)9-4-6-10(7-5-9)13-8-12/h4-8H,1-3H3
InChIKeyZTWNYFUZPQFPKX-UHFFFAOYSA-N
MW194.30 g/mol
LogP3.27
Rot. Bonds2

About S-(4-tert-butylphenyl) methanethioate

S-(4-tert-butylphenyl) methanethioate (PubChem CID 117033674) has the molecular formula C11H14OS and a molecular weight of 194.30 g/mol. Its IUPAC name is S-(4-tert-butylphenyl) methanethioate.

Molecular Properties

Compound NameS-(4-tert-butylphenyl) methanethioate
PubChem CID117033674
Molecular FormulaC11H14OS
Molecular Weight194.30 g/mol
Exact Mass194.08
IUPAC NameS-(4-tert-butylphenyl) methanethioate
SMILESCC(C)(C)c1ccc(SC=O)cc1
InChIInChI=1S/C11H14OS/c1-11(2,3)9-4-6-10(7-5-9)13-8-12/h4-8H,1-3H3
InChIKeyZTWNYFUZPQFPKX-UHFFFAOYSA-N
XLogP3.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-4-[(E)-2-chloroethenyl]sulfanylbenzene
CID 165372211
2,2-bis(4-tert-butylphenyl)acetaldehyde
CID 19958795
1-tert-butyl-4-[2-(4-tert-butylphenyl)sulfanylethylsulfanyl]benzene
CID 12781251
1-tert-butyl-4-(trifluoromethoxysulfanyl)benzene
CID 141407639
1-tert-butyl-4-(trifluoromethylsulfanyl)benzene
CID 138974007
(4-tert-butylphenyl)sulfanyl thiohypochlorite
CID 20560485
1,4-ditert-butylbenzene;bis(2,2-dimethylpropane);ethane
CID 162101087
(4-tert-butylphenyl) formate
CID 15727718
1-tert-butyl-4-[fluoro(fluoro)methyl]sulfanylbenzene
CID 172516417
4-tert-butylpyridine;formic acid
CID 174881162
1-bromo-4-(4-tert-butylphenyl)sulfanylbenzene
CID 19764811
N-[1-(4-tert-butylphenyl)ethyl]formamide
CID 64990834

Frequently Asked Questions

What is the IUPAC name of S-(4-tert-butylphenyl) methanethioate?
The IUPAC name of S-(4-tert-butylphenyl) methanethioate (CID 117033674) is S-(4-tert-butylphenyl) methanethioate.
What is the SMILES notation for S-(4-tert-butylphenyl) methanethioate?
The canonical SMILES for S-(4-tert-butylphenyl) methanethioate is CC(C)(C)c1ccc(SC=O)cc1.
What is the InChIKey of S-(4-tert-butylphenyl) methanethioate?
The InChIKey is ZTWNYFUZPQFPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS/c1-11(2,3)9-4-6-10(7-5-9)13-8-12/h4-8H,1-3H3.
What are the key properties of S-(4-tert-butylphenyl) methanethioate?
S-(4-tert-butylphenyl) methanethioate has a molecular weight of 194.30 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-tert-butylphenyl) methanethioate is sourced from PubChem (CID 117033674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).