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

C23H33NO5S — CID 91274286

IUPACtert-butyl-[5-tert-butyl-4-(6,6-dimethyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]carbamic acid
SMILESCc1cc(SC2C(=O)CC(C)(C)OC2=O)c(C(C)(C)C)cc1N(C(=O)O)C(C)(C)C
InChIInChI=1S/C23H33NO5S/c1-13-10-17(30-18-16(25)12-23(8,9)29-19(18)26)14(21(2,3)4)11-15(13)24(20(27)28)22(5,6)7/h10-11,18H,12H2,1-9H3,(H,27,28)
InChIKeyLPRQBSWEYXUPRW-UHFFFAOYSA-N
MW435.59 g/mol
LogP5.33
Rot. Bonds3

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

tert-butyl-[5-tert-butyl-4-(6,6-dimethyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]carbamic acid (PubChem CID 91274286) has the molecular formula C23H33NO5S and a molecular weight of 435.59 g/mol. Its IUPAC name is tert-butyl-[5-tert-butyl-4-(6,6-dimethyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[5-tert-butyl-4-(6,6-dimethyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]carbamic acid
PubChem CID91274286
Molecular FormulaC23H33NO5S
Molecular Weight435.59 g/mol
Exact Mass435.21
IUPAC Nametert-butyl-[5-tert-butyl-4-(6,6-dimethyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]carbamic acid
SMILESCc1cc(SC2C(=O)CC(C)(C)OC2=O)c(C(C)(C)C)cc1N(C(=O)O)C(C)(C)C
InChIInChI=1S/C23H33NO5S/c1-13-10-17(30-18-16(25)12-23(8,9)29-19(18)26)14(21(2,3)4)11-15(13)24(20(27)28)22(5,6)7/h10-11,18H,12H2,1-9H3,(H,27,28)
InChIKeyLPRQBSWEYXUPRW-UHFFFAOYSA-N
XLogP5.33
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Amino-2-tert-butyl-5-methylphenyl)sulfanyl-6,6-dimethyloxane-2,4-dione
CID 10019866
tert-butyl N-[5-tert-butyl-4-(6,6-dimethyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]carbamate
CID 91522819
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[5-tert-butyl-4-(6,6-dimethyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]carbamic acid?
The IUPAC name of tert-butyl-[5-tert-butyl-4-(6,6-dimethyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]carbamic acid (CID 91274286) is tert-butyl-[5-tert-butyl-4-(6,6-dimethyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]carbamic acid.
What is the SMILES notation for tert-butyl-[5-tert-butyl-4-(6,6-dimethyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]carbamic acid?
The canonical SMILES for tert-butyl-[5-tert-butyl-4-(6,6-dimethyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]carbamic acid is Cc1cc(SC2C(=O)CC(C)(C)OC2=O)c(C(C)(C)C)cc1N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[5-tert-butyl-4-(6,6-dimethyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]carbamic acid?
The InChIKey is LPRQBSWEYXUPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO5S/c1-13-10-17(30-18-16(25)12-23(8,9)29-19(18)26)14(21(2,3)4)11-15(13)24(20(27)28)22(5,6)7/h10-11,18H,12H2,1-9H3,(H,27,28).
What are the key properties of tert-butyl-[5-tert-butyl-4-(6,6-dimethyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]carbamic acid?
tert-butyl-[5-tert-butyl-4-(6,6-dimethyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]carbamic acid has a molecular weight of 435.59 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[5-tert-butyl-4-(6,6-dimethyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]carbamic acid is sourced from PubChem (CID 91274286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).