(3,5-ditert-butylphenyl)methyl 2-sulfanylacetate

C17H26O2S — CID 150332796

IUPAC(3,5-ditert-butylphenyl)methyl 2-sulfanylacetate
SMILESCC(C)(C)c1cc(COC(=O)CS)cc(C(C)(C)C)c1
InChIInChI=1S/C17H26O2S/c1-16(2,3)13-7-12(10-19-15(18)11-20)8-14(9-13)17(4,5)6/h7-9,20H,10-11H2,1-6H3
InChIKeyGQAPEAPBPHKLAW-UHFFFAOYSA-N
MW294.46 g/mol
LogP4.25
Rot. Bonds3

About (3,5-ditert-butylphenyl)methyl 2-sulfanylacetate

(3,5-ditert-butylphenyl)methyl 2-sulfanylacetate (PubChem CID 150332796) has the molecular formula C17H26O2S and a molecular weight of 294.46 g/mol. Its IUPAC name is (3,5-ditert-butylphenyl)methyl 2-sulfanylacetate.

Molecular Properties

Compound Name(3,5-ditert-butylphenyl)methyl 2-sulfanylacetate
PubChem CID150332796
Molecular FormulaC17H26O2S
Molecular Weight294.46 g/mol
Exact Mass294.17
IUPAC Name(3,5-ditert-butylphenyl)methyl 2-sulfanylacetate
SMILESCC(C)(C)c1cc(COC(=O)CS)cc(C(C)(C)C)c1
InChIInChI=1S/C17H26O2S/c1-16(2,3)13-7-12(10-19-15(18)11-20)8-14(9-13)17(4,5)6/h7-9,20H,10-11H2,1-6H3
InChIKeyGQAPEAPBPHKLAW-UHFFFAOYSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,5-ditert-butylphenyl)methyl hydrogen carbonate
CID 67161343
CID 88730426
CID 88730426
(3,5-ditert-butylphenyl)methyl phenyl carbonate
CID 13267560
(3-bromo-5-tert-butylphenyl)methyl acetate
CID 129277284
benzyl 2-sulfanylacetate;trimethylstannane
CID 173446613
(3-methoxyphenyl)methyl 2-sulfanylacetate
CID 107018257
bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate
CID 54266161
3-(3,5-ditert-butylphenyl)propanamide
CID 58456414
benzyl 3-(3-tert-butylphenyl)propanoate
CID 57323126
(3,5-ditert-butyl-4-hydroxyphenyl)methyl 3-oxobutanoate
CID 154392115
1-tert-butyl-3,5-bis(methoxymethyl)benzene
CID 123490967
(3-tert-butylphenyl)methyl docosanoate
CID 91029911

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butylphenyl)methyl 2-sulfanylacetate?
The IUPAC name of (3,5-ditert-butylphenyl)methyl 2-sulfanylacetate (CID 150332796) is (3,5-ditert-butylphenyl)methyl 2-sulfanylacetate.
What is the SMILES notation for (3,5-ditert-butylphenyl)methyl 2-sulfanylacetate?
The canonical SMILES for (3,5-ditert-butylphenyl)methyl 2-sulfanylacetate is CC(C)(C)c1cc(COC(=O)CS)cc(C(C)(C)C)c1.
What is the InChIKey of (3,5-ditert-butylphenyl)methyl 2-sulfanylacetate?
The InChIKey is GQAPEAPBPHKLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2S/c1-16(2,3)13-7-12(10-19-15(18)11-20)8-14(9-13)17(4,5)6/h7-9,20H,10-11H2,1-6H3.
What are the key properties of (3,5-ditert-butylphenyl)methyl 2-sulfanylacetate?
(3,5-ditert-butylphenyl)methyl 2-sulfanylacetate has a molecular weight of 294.46 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butylphenyl)methyl 2-sulfanylacetate is sourced from PubChem (CID 150332796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).