methyl 2-methyl-4-(1,4-thiazepan-4-yl)but-2-enoate

C11H19NO2S — CID 77075857

IUPACmethyl 2-methyl-4-(1,4-thiazepan-4-yl)but-2-enoate
SMILESCOC(=O)C(C)=CCN1CCCSCC1
InChIInChI=1S/C11H19NO2S/c1-10(11(13)14-2)4-6-12-5-3-8-15-9-7-12/h4H,3,5-9H2,1-2H3
InChIKeyQINDJKRIEHCKOA-UHFFFAOYSA-N
MW229.34 g/mol
LogP1.54
Rot. Bonds3

About methyl 2-methyl-4-(1,4-thiazepan-4-yl)but-2-enoate

methyl 2-methyl-4-(1,4-thiazepan-4-yl)but-2-enoate (PubChem CID 77075857) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is methyl 2-methyl-4-(1,4-thiazepan-4-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(1,4-thiazepan-4-yl)but-2-enoate
PubChem CID77075857
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC Namemethyl 2-methyl-4-(1,4-thiazepan-4-yl)but-2-enoate
SMILESCOC(=O)C(C)=CCN1CCCSCC1
InChIInChI=1S/C11H19NO2S/c1-10(11(13)14-2)4-6-12-5-3-8-15-9-7-12/h4H,3,5-9H2,1-2H3
InChIKeyQINDJKRIEHCKOA-UHFFFAOYSA-N
XLogP1.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(1,4-thiazepan-4-yl)but-2-enoate?
The IUPAC name of methyl 2-methyl-4-(1,4-thiazepan-4-yl)but-2-enoate (CID 77075857) is methyl 2-methyl-4-(1,4-thiazepan-4-yl)but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-(1,4-thiazepan-4-yl)but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-(1,4-thiazepan-4-yl)but-2-enoate is COC(=O)C(C)=CCN1CCCSCC1.
What is the InChIKey of methyl 2-methyl-4-(1,4-thiazepan-4-yl)but-2-enoate?
The InChIKey is QINDJKRIEHCKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S/c1-10(11(13)14-2)4-6-12-5-3-8-15-9-7-12/h4H,3,5-9H2,1-2H3.
What are the key properties of methyl 2-methyl-4-(1,4-thiazepan-4-yl)but-2-enoate?
methyl 2-methyl-4-(1,4-thiazepan-4-yl)but-2-enoate has a molecular weight of 229.34 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(1,4-thiazepan-4-yl)but-2-enoate is sourced from PubChem (CID 77075857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).