CID 154671989

C15H25NO4S2 — CID 154671989

IUPAC—
SMILESCCOC(=O)C=C1CC2(C1)CN(C(=O)OC(C)(C)C)C2.SS
InChIInChI=1S/C15H23NO4.H2S2/c1-5-19-12(17)6-11-7-15(8-11)9-16(10-15)13(18)20-14(2,3)4;1-2/h6H,5,7-10H2,1-4H3;1-2H
InChIKeyXUISLAOTWINUPX-UHFFFAOYSA-N
MW347.50 g/mol
LogP3.27
Rot. Bonds2

About CID 154671989

CID 154671989 (PubChem CID 154671989) has the molecular formula C15H25NO4S2 and a molecular weight of 347.50 g/mol.

Molecular Properties

Compound NameCID 154671989
PubChem CID154671989
Molecular FormulaC15H25NO4S2
Molecular Weight347.50 g/mol
Exact Mass347.12
IUPAC Name—
SMILESCCOC(=O)C=C1CC2(C1)CN(C(=O)OC(C)(C)C)C2.SS
InChIInChI=1S/C15H23NO4.H2S2/c1-5-19-12(17)6-11-7-15(8-11)9-16(10-15)13(18)20-14(2,3)4;1-2/h6H,5,7-10H2,1-4H3;1-2H
InChIKeyXUISLAOTWINUPX-UHFFFAOYSA-N
XLogP3.27
TPSA55.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl 6-(2-ethoxy-2-oxoethyl)sulfanyl-2-azaspiro[3.3]heptane-2-carboxylate
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tert-butyl (3Z)-3-(2-ethoxy-2-oxoethylidene)-2-azaspiro[3.3]heptane-2-carboxylate
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tert-butyl (3E)-3-(2-ethoxy-2-oxoethylidene)-4-hydroxypiperidine-1-carboxylate
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tert-butyl 6-methyl-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
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Frequently Asked Questions

What is the IUPAC name of CID 154671989?
The IUPAC name of CID 154671989 (CID 154671989) is not available.
What is the SMILES notation for CID 154671989?
The canonical SMILES for CID 154671989 is CCOC(=O)C=C1CC2(C1)CN(C(=O)OC(C)(C)C)C2.SS.
What is the InChIKey of CID 154671989?
The InChIKey is XUISLAOTWINUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4.H2S2/c1-5-19-12(17)6-11-7-15(8-11)9-16(10-15)13(18)20-14(2,3)4;1-2/h6H,5,7-10H2,1-4H3;1-2H.
What are the key properties of CID 154671989?
CID 154671989 has a molecular weight of 347.50 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154671989 is sourced from PubChem (CID 154671989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).