methyl formate;2-phenyl-1,4-thiazinane 1,1-dioxide

C12H17NO4S — CID 175299719

IUPACmethyl formate;2-phenyl-1,4-thiazinane 1,1-dioxide
SMILESCOC=O.O=S1(=O)CCNCC1c1ccccc1
InChIInChI=1S/C10H13NO2S.C2H4O2/c12-14(13)7-6-11-8-10(14)9-4-2-1-3-5-9;1-4-2-3/h1-5,10-11H,6-8H2;2H,1H3
InChIKeyXXAOHKPOCGBUQO-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.53
Rot. Bonds2

About methyl formate;2-phenyl-1,4-thiazinane 1,1-dioxide

methyl formate;2-phenyl-1,4-thiazinane 1,1-dioxide (PubChem CID 175299719) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is methyl formate;2-phenyl-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Namemethyl formate;2-phenyl-1,4-thiazinane 1,1-dioxide
PubChem CID175299719
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Namemethyl formate;2-phenyl-1,4-thiazinane 1,1-dioxide
SMILESCOC=O.O=S1(=O)CCNCC1c1ccccc1
InChIInChI=1S/C10H13NO2S.C2H4O2/c12-14(13)7-6-11-8-10(14)9-4-2-1-3-5-9;1-4-2-3/h1-5,10-11H,6-8H2;2H,1H3
InChIKeyXXAOHKPOCGBUQO-UHFFFAOYSA-N
XLogP0.53
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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CID 177800742
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4-[(4-Fluorophenyl)methylsulfonyl]piperidine
CID 67599934
4-[3-(4-Fluorophenyl)prop-2-enylsulfonyl]piperidine
CID 174310524
4-[1-(4-Fluorophenyl)prop-2-enylsulfonyl]piperidine
CID 174310525
4-(2-Fluoro-4-phenylbut-2-enyl)sulfonylpiperidine
CID 174479309
4-[1-(2-Fluorophenyl)but-3-en-2-ylsulfonyl]piperidine
CID 174479310
[2-(4-Fluoropiperidin-4-yl)-1-[1-(4-methylphenyl)prop-2-enylsulfonyl]ethyl] formate
CID 174647505
N-[1-(4-fluorophenyl)propan-2-yl]-1,1-dioxothian-4-amine
CID 62995948
N-[1-(4-fluorophenyl)propan-2-yl]-1,1-dioxothian-3-amine
CID 63922645
3-ethylsulfonyl-N-[2-(3-fluorophenyl)ethyl]propan-1-amine
CID 65093407
3-ethylsulfonyl-N-[2-(2-fluorophenyl)ethyl]propan-1-amine
CID 65093885

Frequently Asked Questions

What is the IUPAC name of methyl formate;2-phenyl-1,4-thiazinane 1,1-dioxide?
The IUPAC name of methyl formate;2-phenyl-1,4-thiazinane 1,1-dioxide (CID 175299719) is methyl formate;2-phenyl-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for methyl formate;2-phenyl-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for methyl formate;2-phenyl-1,4-thiazinane 1,1-dioxide is COC=O.O=S1(=O)CCNCC1c1ccccc1.
What is the InChIKey of methyl formate;2-phenyl-1,4-thiazinane 1,1-dioxide?
The InChIKey is XXAOHKPOCGBUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S.C2H4O2/c12-14(13)7-6-11-8-10(14)9-4-2-1-3-5-9;1-4-2-3/h1-5,10-11H,6-8H2;2H,1H3.
What are the key properties of methyl formate;2-phenyl-1,4-thiazinane 1,1-dioxide?
methyl formate;2-phenyl-1,4-thiazinane 1,1-dioxide has a molecular weight of 271.34 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl formate;2-phenyl-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 175299719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).