methyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbut-2-enoate

C10H17NO4S — CID 77074412

IUPACmethyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN1CCS(=O)(=O)CC1
InChIInChI=1S/C10H17NO4S/c1-9(10(12)15-2)3-4-11-5-7-16(13,14)8-6-11/h3H,4-8H2,1-2H3
InChIKeyQDAXQKWTFVCCBT-UHFFFAOYSA-N
MW247.32 g/mol
LogP-0.16
Rot. Bonds3

About methyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbut-2-enoate

methyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbut-2-enoate (PubChem CID 77074412) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is methyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbut-2-enoate
PubChem CID77074412
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Namemethyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN1CCS(=O)(=O)CC1
InChIInChI=1S/C10H17NO4S/c1-9(10(12)15-2)3-4-11-5-7-16(13,14)8-6-11/h3H,4-8H2,1-2H3
InChIKeyQDAXQKWTFVCCBT-UHFFFAOYSA-N
XLogP-0.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbut-2-enoic acid
CID 77074413
methyl 4-(3,4-dihydroxypyrrolidin-1-yl)-2-methylbut-2-enoate
CID 106670121
methyl 4-(3,5-dimethylpiperidin-1-yl)-2-methylbut-2-enoate
CID 77074603
methyl 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-methylbut-2-enoate
CID 103728883
methyl 4-(2,2-dimethylthiomorpholin-4-yl)-2-methylbut-2-enoate
CID 103740109
methyl 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate
CID 103942816
methyl 2-methyl-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]but-2-enoate
CID 77074608
ethyl (E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoate
CID 80548894
4-(2-methoxyprop-2-enyl)-1,4-thiazinane 1,1-dioxide
CID 131065774
methyl 2-methyl-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoate
CID 77074133
methyl 4-[(1,1-dioxothian-3-yl)amino]-2-methylbut-2-enoate
CID 103251422
methyl 2-methyl-4-(2-oxoazepan-1-yl)but-2-enoate
CID 77074806

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbut-2-enoate?
The IUPAC name of methyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbut-2-enoate (CID 77074412) is methyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbut-2-enoate is COC(=O)C(C)=CCN1CCS(=O)(=O)CC1.
What is the InChIKey of methyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbut-2-enoate?
The InChIKey is QDAXQKWTFVCCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-9(10(12)15-2)3-4-11-5-7-16(13,14)8-6-11/h3H,4-8H2,1-2H3.
What are the key properties of methyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbut-2-enoate?
methyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbut-2-enoate has a molecular weight of 247.32 g/mol, XLogP of -0.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbut-2-enoate is sourced from PubChem (CID 77074412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).