[4-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxy]phenyl]methyl acetate

C16H26O3S — CID 123402714

IUPAC[4-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxy]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(OCS(C)(C)C(C)(C)C)cc1
InChIInChI=1S/C16H26O3S/c1-13(17)18-11-14-7-9-15(10-8-14)19-12-20(5,6)16(2,3)4/h7-10H,11-12H2,1-6H3
InChIKeyPUHNLXXBTYTULY-UHFFFAOYSA-N
MW298.45 g/mol
LogP3.95
Rot. Bonds5

About [4-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxy]phenyl]methyl acetate

[4-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxy]phenyl]methyl acetate (PubChem CID 123402714) has the molecular formula C16H26O3S and a molecular weight of 298.45 g/mol. Its IUPAC name is [4-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxy]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxy]phenyl]methyl acetate
PubChem CID123402714
Molecular FormulaC16H26O3S
Molecular Weight298.45 g/mol
Exact Mass298.16
IUPAC Name[4-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxy]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(OCS(C)(C)C(C)(C)C)cc1
InChIInChI=1S/C16H26O3S/c1-13(17)18-11-14-7-9-15(10-8-14)19-12-20(5,6)16(2,3)4/h7-10H,11-12H2,1-6H3
InChIKeyPUHNLXXBTYTULY-UHFFFAOYSA-N
XLogP3.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-propoxyphenyl)methyl acetate
CID 150263336
2-[4-(acetyloxymethyl)phenoxy]ethylcarbamic acid
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(4-hydrazinylphenyl)methyl acetate
CID 123892480
[4-(1-hydroxyethenoxy)phenyl]methyl acetate
CID 59935011
[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl acetate
CID 68741075
[6-(acetyloxymethyl)naphthalen-2-yl]methyl acetate
CID 57059015
(4-fluorophenyl)methyl acetate
CID 14793785
CID 90816966
CID 90816966
benzyl acetate
CID 8785
potassium [4-(acetyloxymethyl)phenyl]azanide
CID 177177546
2-[4-(acetyloxymethyl)phenyl]acetic acid
CID 15224349
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645

Frequently Asked Questions

What is the IUPAC name of [4-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxy]phenyl]methyl acetate?
The IUPAC name of [4-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxy]phenyl]methyl acetate (CID 123402714) is [4-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxy]phenyl]methyl acetate.
What is the SMILES notation for [4-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxy]phenyl]methyl acetate?
The canonical SMILES for [4-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxy]phenyl]methyl acetate is CC(=O)OCc1ccc(OCS(C)(C)C(C)(C)C)cc1.
What is the InChIKey of [4-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxy]phenyl]methyl acetate?
The InChIKey is PUHNLXXBTYTULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3S/c1-13(17)18-11-14-7-9-15(10-8-14)19-12-20(5,6)16(2,3)4/h7-10H,11-12H2,1-6H3.
What are the key properties of [4-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxy]phenyl]methyl acetate?
[4-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxy]phenyl]methyl acetate has a molecular weight of 298.45 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[tert-butyl(dimethyl)-λ4-sulfanyl]methoxy]phenyl]methyl acetate is sourced from PubChem (CID 123402714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).