CID 144806685

C16H26N2O2S2 — CID 144806685

IUPAC—
SMILESCC.COc1cc2c(cc1N1CCNCC1)CCC2=O.SS
InChIInChI=1S/C14H18N2O2.C2H6.H2S2/c1-18-14-9-11-10(2-3-13(11)17)8-12(14)16-6-4-15-5-7-16;2*1-2/h8-9,15H,2-7H2,1H3;1-2H3;1-2H
InChIKeyJWSXSXUYTRGXNJ-UHFFFAOYSA-N
MW342.53 g/mol
LogP3.02
Rot. Bonds2

About CID 144806685

CID 144806685 (PubChem CID 144806685) has the molecular formula C16H26N2O2S2 and a molecular weight of 342.53 g/mol.

Molecular Properties

Compound NameCID 144806685
PubChem CID144806685
Molecular FormulaC16H26N2O2S2
Molecular Weight342.53 g/mol
Exact Mass342.14
IUPAC Name—
SMILESCC.COc1cc2c(cc1N1CCNCC1)CCC2=O.SS
InChIInChI=1S/C14H18N2O2.C2H6.H2S2/c1-18-14-9-11-10(2-3-13(11)17)8-12(14)16-6-4-15-5-7-16;2*1-2/h8-9,15H,2-7H2,1H3;1-2H3;1-2H
InChIKeyJWSXSXUYTRGXNJ-UHFFFAOYSA-N
XLogP3.02
TPSA41.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.53
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 144806685?
The IUPAC name of CID 144806685 (CID 144806685) is not available.
What is the SMILES notation for CID 144806685?
The canonical SMILES for CID 144806685 is CC.COc1cc2c(cc1N1CCNCC1)CCC2=O.SS.
What is the InChIKey of CID 144806685?
The InChIKey is JWSXSXUYTRGXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2.C2H6.H2S2/c1-18-14-9-11-10(2-3-13(11)17)8-12(14)16-6-4-15-5-7-16;2*1-2/h8-9,15H,2-7H2,1H3;1-2H3;1-2H.
What are the key properties of CID 144806685?
CID 144806685 has a molecular weight of 342.53 g/mol, XLogP of 3.02, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 144806685 is sourced from PubChem (CID 144806685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).