prop-2-enyl (5R,6R)-4-methylidene-6-[(E)-2-phenylethenyl]-2-sulfanylidene-1,3-diazinane-5-carboxylate

C17H18N2O2S — CID 2186534

IUPACprop-2-enyl (5R,6R)-4-methylidene-6-[(E)-2-phenylethenyl]-2-sulfanylidene-1,3-diazinane-5-carboxylate
SMILESC=CCOC(=O)[C@H]1C(=C)NC(=S)N[C@@H]1/C=C/c1ccccc1
InChIInChI=1S/C17H18N2O2S/c1-3-11-21-16(20)15-12(2)18-17(22)19-14(15)10-9-13-7-5-4-6-8-13/h3-10,14-15H,1-2,11H2,(H2,18,19,22)/b10-9+/t14-,15+/m1/s1
InChIKeyCGWYIJZUHQIZCV-SPZIKGKASA-N
MW314.41 g/mol
LogP2.41
Rot. Bonds5

About prop-2-enyl (5R,6R)-4-methylidene-6-[(E)-2-phenylethenyl]-2-sulfanylidene-1,3-diazinane-5-carboxylate

prop-2-enyl (5R,6R)-4-methylidene-6-[(E)-2-phenylethenyl]-2-sulfanylidene-1,3-diazinane-5-carboxylate (PubChem CID 2186534) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is prop-2-enyl (5R,6R)-4-methylidene-6-[(E)-2-phenylethenyl]-2-sulfanylidene-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (5R,6R)-4-methylidene-6-[(E)-2-phenylethenyl]-2-sulfanylidene-1,3-diazinane-5-carboxylate
PubChem CID2186534
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Nameprop-2-enyl (5R,6R)-4-methylidene-6-[(E)-2-phenylethenyl]-2-sulfanylidene-1,3-diazinane-5-carboxylate
SMILESC=CCOC(=O)[C@H]1C(=C)NC(=S)N[C@@H]1/C=C/c1ccccc1
InChIInChI=1S/C17H18N2O2S/c1-3-11-21-16(20)15-12(2)18-17(22)19-14(15)10-9-13-7-5-4-6-8-13/h3-10,14-15H,1-2,11H2,(H2,18,19,22)/b10-9+/t14-,15+/m1/s1
InChIKeyCGWYIJZUHQIZCV-SPZIKGKASA-N
XLogP2.41
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6R)-4-methylidene-6-[(E)-2-phenylethenyl]-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The IUPAC name of prop-2-enyl (5R,6R)-4-methylidene-6-[(E)-2-phenylethenyl]-2-sulfanylidene-1,3-diazinane-5-carboxylate (CID 2186534) is prop-2-enyl (5R,6R)-4-methylidene-6-[(E)-2-phenylethenyl]-2-sulfanylidene-1,3-diazinane-5-carboxylate.
What is the SMILES notation for prop-2-enyl (5R,6R)-4-methylidene-6-[(E)-2-phenylethenyl]-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The canonical SMILES for prop-2-enyl (5R,6R)-4-methylidene-6-[(E)-2-phenylethenyl]-2-sulfanylidene-1,3-diazinane-5-carboxylate is C=CCOC(=O)[C@H]1C(=C)NC(=S)N[C@@H]1/C=C/c1ccccc1.
What is the InChIKey of prop-2-enyl (5R,6R)-4-methylidene-6-[(E)-2-phenylethenyl]-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The InChIKey is CGWYIJZUHQIZCV-SPZIKGKASA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-3-11-21-16(20)15-12(2)18-17(22)19-14(15)10-9-13-7-5-4-6-8-13/h3-10,14-15H,1-2,11H2,(H2,18,19,22)/b10-9+/t14-,15+/m1/s1.
What are the key properties of prop-2-enyl (5R,6R)-4-methylidene-6-[(E)-2-phenylethenyl]-2-sulfanylidene-1,3-diazinane-5-carboxylate?
prop-2-enyl (5R,6R)-4-methylidene-6-[(E)-2-phenylethenyl]-2-sulfanylidene-1,3-diazinane-5-carboxylate has a molecular weight of 314.41 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (5R,6R)-4-methylidene-6-[(E)-2-phenylethenyl]-2-sulfanylidene-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 2186534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).