3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6,6-dimethyloxane-2,4-dione

C18H25NO3S — CID 10019866

IUPAC3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6,6-dimethyloxane-2,4-dione
SMILESCc1cc(SC2C(=O)CC(C)(C)OC2=O)c(C(C)(C)C)cc1N
InChIInChI=1S/C18H25NO3S/c1-10-7-14(11(8-12(10)19)17(2,3)4)23-15-13(20)9-18(5,6)22-16(15)21/h7-8,15H,9,19H2,1-6H3
InChIKeyGVXDBCOPCBKHAB-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.63
Rot. Bonds2

About 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6,6-dimethyloxane-2,4-dione

3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6,6-dimethyloxane-2,4-dione (PubChem CID 10019866) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6,6-dimethyloxane-2,4-dione.

Molecular Properties

Compound Name3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6,6-dimethyloxane-2,4-dione
PubChem CID10019866
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6,6-dimethyloxane-2,4-dione
SMILESCc1cc(SC2C(=O)CC(C)(C)OC2=O)c(C(C)(C)C)cc1N
InChIInChI=1S/C18H25NO3S/c1-10-7-14(11(8-12(10)19)17(2,3)4)23-15-13(20)9-18(5,6)22-16(15)21/h7-8,15H,9,19H2,1-6H3
InChIKeyGVXDBCOPCBKHAB-UHFFFAOYSA-N
XLogP3.63
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(4-Amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-propan-2-yl-6-(2-thiophen-3-ylethyl)oxane-2,4-dione
CID 9912067
3-(4-Amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(oxolan-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione
CID 53716241
3-(4-Amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(3-methylthiophen-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione
CID 54320370
3-(4-Amino-2-tert-butyl-5-methylphenyl)sulfanyl-6,6-dicyclopentyloxane-2,4-dione
CID 90840493
Tert-butyl-[5-tert-butyl-4-(6,6-dimethyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]carbamic acid
CID 91274286
tert-butyl N-[5-tert-butyl-4-(6,6-dimethyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]carbamate
CID 91522819
3-(4-Amino-2-tert-butyl-5-methyl-phenylsulfanyl)-4-hydroxy-6-phenethyl-6-phenyl-5,6-dihydro-pyran-2-one
CID 54051037
N-[5-tert-Butyl-4-(4-hydroxy-6-isopropyl-2-oxo-6-phenethyl-5,6-dihydro-2H-pyran-3-ylsulfanyl)-2-methyl-phenyl]-acetamide
CID 54411917
3-(4-Amino-2-tert-butyl-5-methyl-phenylsulfanyl)-6-[2-(4-amino-phenyl)-ethyl]-4-hydroxy-6-isopropyl-5,6-dihydro-pyran-2-one
CID 91931113

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6,6-dimethyloxane-2,4-dione?
The IUPAC name of 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6,6-dimethyloxane-2,4-dione (CID 10019866) is 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6,6-dimethyloxane-2,4-dione.
What is the SMILES notation for 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6,6-dimethyloxane-2,4-dione?
The canonical SMILES for 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6,6-dimethyloxane-2,4-dione is Cc1cc(SC2C(=O)CC(C)(C)OC2=O)c(C(C)(C)C)cc1N.
What is the InChIKey of 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6,6-dimethyloxane-2,4-dione?
The InChIKey is GVXDBCOPCBKHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-10-7-14(11(8-12(10)19)17(2,3)4)23-15-13(20)9-18(5,6)22-16(15)21/h7-8,15H,9,19H2,1-6H3.
What are the key properties of 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6,6-dimethyloxane-2,4-dione?
3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6,6-dimethyloxane-2,4-dione has a molecular weight of 335.47 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6,6-dimethyloxane-2,4-dione is sourced from PubChem (CID 10019866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).