tert-butyl 1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxylate

C15H21NO4S — CID 15665917

IUPACtert-butyl 1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCS(=O)(=O)C(c2ccccc2)C1
InChIInChI=1S/C15H21NO4S/c1-15(2,3)20-14(17)16-9-10-21(18,19)13(11-16)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3
InChIKeyASTVMNNNHGLBDG-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.39
Rot. Bonds1

About tert-butyl 1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxylate

tert-butyl 1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxylate (PubChem CID 15665917) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is tert-butyl 1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxylate
PubChem CID15665917
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Nametert-butyl 1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCS(=O)(=O)C(c2ccccc2)C1
InChIInChI=1S/C15H21NO4S/c1-15(2,3)20-14(17)16-9-10-21(18,19)13(11-16)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3
InChIKeyASTVMNNNHGLBDG-UHFFFAOYSA-N
XLogP2.39
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Benzylsulfonyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 1094083
3-(Benzylsulfonyl)-1-(2-methylpiperidin-1-yl)propan-1-one
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4-Phenethyl-1lambda~6~,4-thiazinane-1,1-dione
CID 318456
1-{4-[(Benzylsulfonyl)methyl]-4-hydroxypiperidino}-3-methyl-1-butanone
CID 1474746
1-[3-(Benzylsulfonyl)propanoyl]-3-methylpiperidine
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CID 22922306
Tert-butyl 4-{[3-fluoro-5-(trifluoromethyl)benzenesulfonyl]methyl}piperidine-1-carboxylate
CID 51051547
1-{4-[(Benzylsulfonyl)methyl]-4-hydroxypiperidino}-2,2-dimethyl-1-propanone
CID 3598781
Ethyl 7-phenyl-1,4-thiazepane-4-carboxylate 1,1-dioxide
CID 121021516
Tert-butyl 1-imino-1-oxo-3-phenyl-1lambda6-thiomorpholine-4-carboxylate
CID 155820239
tert-butyl N-benzyl-N-[[(3S)-4-fluoro-1,1-dioxo-3,6-dihydro-2H-thiopyran-3-yl]methyl]carbamate
CID 139044803
1'-t-butoxycarbonylspiro[benzo[c]thiophene-1(3H),4'-piperidine]
CID 10566517

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxylate?
The IUPAC name of tert-butyl 1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxylate (CID 15665917) is tert-butyl 1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxylate.
What is the SMILES notation for tert-butyl 1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxylate?
The canonical SMILES for tert-butyl 1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxylate is CC(C)(C)OC(=O)N1CCS(=O)(=O)C(c2ccccc2)C1.
What is the InChIKey of tert-butyl 1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxylate?
The InChIKey is ASTVMNNNHGLBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-15(2,3)20-14(17)16-9-10-21(18,19)13(11-16)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3.
What are the key properties of tert-butyl 1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxylate?
tert-butyl 1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxylate has a molecular weight of 311.40 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxylate is sourced from PubChem (CID 15665917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).