tert-butyl N-[5-tert-butyl-4-(6,6-dimethyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]carbamate

C23H33NO5S — CID 91522819

IUPACtert-butyl N-[5-tert-butyl-4-(6,6-dimethyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]carbamate
SMILESCc1cc(SC2C(=O)CC(C)(C)OC2=O)c(C(C)(C)C)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C23H33NO5S/c1-13-10-17(30-18-16(25)12-23(8,9)28-19(18)26)14(21(2,3)4)11-15(13)24-20(27)29-22(5,6)7/h10-11,18H,12H2,1-9H3,(H,24,27)
InChIKeyQBBJRBWEIHTOJR-UHFFFAOYSA-N
MW435.59 g/mol
LogP5.39
Rot. Bonds3

About tert-butyl N-[5-tert-butyl-4-(6,6-dimethyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]carbamate

tert-butyl N-[5-tert-butyl-4-(6,6-dimethyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]carbamate (PubChem CID 91522819) has the molecular formula C23H33NO5S and a molecular weight of 435.59 g/mol. Its IUPAC name is tert-butyl N-[5-tert-butyl-4-(6,6-dimethyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-tert-butyl-4-(6,6-dimethyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]carbamate
PubChem CID91522819
Molecular FormulaC23H33NO5S
Molecular Weight435.59 g/mol
Exact Mass435.21
IUPAC Nametert-butyl N-[5-tert-butyl-4-(6,6-dimethyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]carbamate
SMILESCc1cc(SC2C(=O)CC(C)(C)OC2=O)c(C(C)(C)C)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C23H33NO5S/c1-13-10-17(30-18-16(25)12-23(8,9)28-19(18)26)14(21(2,3)4)11-15(13)24-20(27)29-22(5,6)7/h10-11,18H,12H2,1-9H3,(H,24,27)
InChIKeyQBBJRBWEIHTOJR-UHFFFAOYSA-N
XLogP5.39
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[5-tert-butyl-4-(6,6-dimethyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]carbamate with MolForge

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Related Compounds

3-(4-Amino-2-tert-butyl-5-methylphenyl)sulfanyl-6,6-dimethyloxane-2,4-dione
CID 10019866
3-(4-Amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(oxolan-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione
CID 53716241
(6S)-3-[(6-tert-butyl-2,3-dihydro-1H-indol-5-yl)sulfanyl]-6-propan-2-yl-6-[2-(3-sulfanylphenyl)ethyl]oxane-2,4-dione
CID 54184533
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
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
6-{[(tert-butoxy)carbonyl]amino}-4,4-dimethyl-3,4-dihydro-2H-1-benzothiopyran-2-carboxylic acid
CID 165485160

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-tert-butyl-4-(6,6-dimethyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]carbamate?
The IUPAC name of tert-butyl N-[5-tert-butyl-4-(6,6-dimethyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]carbamate (CID 91522819) is tert-butyl N-[5-tert-butyl-4-(6,6-dimethyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-tert-butyl-4-(6,6-dimethyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-tert-butyl-4-(6,6-dimethyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]carbamate is Cc1cc(SC2C(=O)CC(C)(C)OC2=O)c(C(C)(C)C)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-tert-butyl-4-(6,6-dimethyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]carbamate?
The InChIKey is QBBJRBWEIHTOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO5S/c1-13-10-17(30-18-16(25)12-23(8,9)28-19(18)26)14(21(2,3)4)11-15(13)24-20(27)29-22(5,6)7/h10-11,18H,12H2,1-9H3,(H,24,27).
What are the key properties of tert-butyl N-[5-tert-butyl-4-(6,6-dimethyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]carbamate?
tert-butyl N-[5-tert-butyl-4-(6,6-dimethyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]carbamate has a molecular weight of 435.59 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-tert-butyl-4-(6,6-dimethyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]carbamate is sourced from PubChem (CID 91522819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).