1-(3-tert-butyl-4-methoxyphenyl)-2-sulfanylethanone

C13H18O2S — CID 82129796

IUPAC1-(3-tert-butyl-4-methoxyphenyl)-2-sulfanylethanone
SMILESCOc1ccc(C(=O)CS)cc1C(C)(C)C
InChIInChI=1S/C13H18O2S/c1-13(2,3)10-7-9(11(14)8-16)5-6-12(10)15-4/h5-7,16H,8H2,1-4H3
InChIKeyMKGCMIITNSUBLA-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.11
Rot. Bonds3

About 1-(3-tert-butyl-4-methoxyphenyl)-2-sulfanylethanone

1-(3-tert-butyl-4-methoxyphenyl)-2-sulfanylethanone (PubChem CID 82129796) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 1-(3-tert-butyl-4-methoxyphenyl)-2-sulfanylethanone.

Molecular Properties

Compound Name1-(3-tert-butyl-4-methoxyphenyl)-2-sulfanylethanone
PubChem CID82129796
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name1-(3-tert-butyl-4-methoxyphenyl)-2-sulfanylethanone
SMILESCOc1ccc(C(=O)CS)cc1C(C)(C)C
InChIInChI=1S/C13H18O2S/c1-13(2,3)10-7-9(11(14)8-16)5-6-12(10)15-4/h5-7,16H,8H2,1-4H3
InChIKeyMKGCMIITNSUBLA-UHFFFAOYSA-N
XLogP3.11
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.11
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

2-amino-1-(3-tert-butyl-4-methoxyphenyl)ethanone
CID 82048891
1-(3-tert-butyl-4-methoxyphenyl)-3,3-dimethylbutan-1-one
CID 95468528
5-(3-tert-butyl-4-methoxyphenyl)-5-oxopentanoic acid
CID 82050031
1-(3-tert-butyl-4-methoxyphenyl)-3-methylbutane-1,2-dione
CID 94693468
3-tert-butyl-4-methoxy-N-propylbenzamide
CID 110761278
3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile
CID 116919316
(E)-3-(3-tert-butyl-4-methoxyphenyl)but-2-enoic acid
CID 82049439
(E)-4-(3-tert-butyl-4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 82090753
1-(3-tert-butyl-4-methoxyphenyl)-2-hydroxy-3-(methylamino)propan-1-one
CID 116826728
[4-(hydroxymethyl)phenyl]methyl 3-tert-butyl-4-methoxybenzoate
CID 21474532
(3-tert-butyl-4-methoxyphenyl)-(2-fluorophenyl)methanone
CID 82073359
1-(3-tert-butyl-4-ethoxyphenyl)-2-chloroethanone
CID 82263853

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-4-methoxyphenyl)-2-sulfanylethanone?
The IUPAC name of 1-(3-tert-butyl-4-methoxyphenyl)-2-sulfanylethanone (CID 82129796) is 1-(3-tert-butyl-4-methoxyphenyl)-2-sulfanylethanone.
What is the SMILES notation for 1-(3-tert-butyl-4-methoxyphenyl)-2-sulfanylethanone?
The canonical SMILES for 1-(3-tert-butyl-4-methoxyphenyl)-2-sulfanylethanone is COc1ccc(C(=O)CS)cc1C(C)(C)C.
What is the InChIKey of 1-(3-tert-butyl-4-methoxyphenyl)-2-sulfanylethanone?
The InChIKey is MKGCMIITNSUBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-13(2,3)10-7-9(11(14)8-16)5-6-12(10)15-4/h5-7,16H,8H2,1-4H3.
What are the key properties of 1-(3-tert-butyl-4-methoxyphenyl)-2-sulfanylethanone?
1-(3-tert-butyl-4-methoxyphenyl)-2-sulfanylethanone has a molecular weight of 238.35 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-4-methoxyphenyl)-2-sulfanylethanone is sourced from PubChem (CID 82129796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).