(4-tert-butylphenoxy)methanethioic S-acid

C11H14O2S — CID 87914194

IUPAC(4-tert-butylphenoxy)methanethioic S-acid
SMILESCC(C)(C)c1ccc(OC(=O)S)cc1
InChIInChI=1S/C11H14O2S/c1-11(2,3)8-4-6-9(7-5-8)13-10(12)14/h4-7H,1-3H3,(H,12,14)
InChIKeyNONNXSXHMOOQIU-UHFFFAOYSA-N
MW210.30 g/mol
LogP3.41
Rot. Bonds1

About (4-tert-butylphenoxy)methanethioic S-acid

(4-tert-butylphenoxy)methanethioic S-acid (PubChem CID 87914194) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is (4-tert-butylphenoxy)methanethioic S-acid.

Molecular Properties

Compound Name(4-tert-butylphenoxy)methanethioic S-acid
PubChem CID87914194
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name(4-tert-butylphenoxy)methanethioic S-acid
SMILESCC(C)(C)c1ccc(OC(=O)S)cc1
InChIInChI=1S/C11H14O2S/c1-11(2,3)8-4-6-9(7-5-8)13-10(12)14/h4-7H,1-3H3,(H,12,14)
InChIKeyNONNXSXHMOOQIU-UHFFFAOYSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(4-tert-butylphenyl) propanedioate
CID 56991121
(4-methylphenoxy)methanethioic S-acid;hydrochloride
CID 88842669
(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631
(4-tert-butylphenyl) [4-(trifluoromethyl)phenyl] carbonate
CID 70424353
(4-tert-butylphenyl) 4-chlorobenzoate
CID 587391
1-[(E)-but-2-en-2-yl]oxy-4-tert-butylbenzene
CID 143090880
[4-(4-methylphenyl)phenyl] 4-tert-butylbenzoate
CID 19171847
(4-tert-butylphenyl) 4-chlorobutanoate
CID 54792710
(4-tert-butylphenyl) 5-hydroxypentanoate
CID 585273
(4-tert-butylphenyl) N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamate
CID 71672331
phenyl 4-tert-butylbenzoate
CID 733785
bis[4-[1-(4-phenoxycarbonyloxyphenyl)-1-phenylethyl]phenyl] carbonate
CID 146554941

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenoxy)methanethioic S-acid?
The IUPAC name of (4-tert-butylphenoxy)methanethioic S-acid (CID 87914194) is (4-tert-butylphenoxy)methanethioic S-acid.
What is the SMILES notation for (4-tert-butylphenoxy)methanethioic S-acid?
The canonical SMILES for (4-tert-butylphenoxy)methanethioic S-acid is CC(C)(C)c1ccc(OC(=O)S)cc1.
What is the InChIKey of (4-tert-butylphenoxy)methanethioic S-acid?
The InChIKey is NONNXSXHMOOQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-11(2,3)8-4-6-9(7-5-8)13-10(12)14/h4-7H,1-3H3,(H,12,14).
What are the key properties of (4-tert-butylphenoxy)methanethioic S-acid?
(4-tert-butylphenoxy)methanethioic S-acid has a molecular weight of 210.30 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenoxy)methanethioic S-acid is sourced from PubChem (CID 87914194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).