ethane;4-methoxy-3,3-dimethyl-5-phenyldithiolane;nobelium

C14H21NoOS2- — CID 167450520

IUPACethane;4-methoxy-3,3-dimethyl-5-phenyldithiolane;nobelium
SMILESCC.COC1C(c2cc[c-]cc2)SSC1(C)C.[No]
InChIInChI=1S/C12H15OS2.C2H6.No/c1-12(2)11(13-3)10(14-15-12)9-7-5-4-6-8-9;1-2;/h5-8,10-11H,1-3H3;1-2H3;/q-1;;
InChIKeyKPJIZEUFCKDRQD-UHFFFAOYSA-N
MW528.46 g/mol
LogP4.74
Rot. Bonds2

About ethane;4-methoxy-3,3-dimethyl-5-phenyldithiolane;nobelium

ethane;4-methoxy-3,3-dimethyl-5-phenyldithiolane;nobelium (PubChem CID 167450520) has the molecular formula C14H21NoOS2- and a molecular weight of 528.46 g/mol. Its IUPAC name is ethane;4-methoxy-3,3-dimethyl-5-phenyldithiolane;nobelium.

Molecular Properties

Compound Nameethane;4-methoxy-3,3-dimethyl-5-phenyldithiolane;nobelium
PubChem CID167450520
Molecular FormulaC14H21NoOS2-
Molecular Weight528.46 g/mol
Exact Mass528.20
IUPAC Nameethane;4-methoxy-3,3-dimethyl-5-phenyldithiolane;nobelium
SMILESCC.COC1C(c2cc[c-]cc2)SSC1(C)C.[No]
InChIInChI=1S/C12H15OS2.C2H6.No/c1-12(2)11(13-3)10(14-15-12)9-7-5-4-6-8-9;1-2;/h5-8,10-11H,1-3H3;1-2H3;/q-1;;
InChIKeyKPJIZEUFCKDRQD-UHFFFAOYSA-N
XLogP4.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.46
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;4-methoxy-3,3-dimethyl-5-phenyldithiolane;nobelium?
The IUPAC name of ethane;4-methoxy-3,3-dimethyl-5-phenyldithiolane;nobelium (CID 167450520) is ethane;4-methoxy-3,3-dimethyl-5-phenyldithiolane;nobelium.
What is the SMILES notation for ethane;4-methoxy-3,3-dimethyl-5-phenyldithiolane;nobelium?
The canonical SMILES for ethane;4-methoxy-3,3-dimethyl-5-phenyldithiolane;nobelium is CC.COC1C(c2cc[c-]cc2)SSC1(C)C.[No].
What is the InChIKey of ethane;4-methoxy-3,3-dimethyl-5-phenyldithiolane;nobelium?
The InChIKey is KPJIZEUFCKDRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15OS2.C2H6.No/c1-12(2)11(13-3)10(14-15-12)9-7-5-4-6-8-9;1-2;/h5-8,10-11H,1-3H3;1-2H3;/q-1;;.
What are the key properties of ethane;4-methoxy-3,3-dimethyl-5-phenyldithiolane;nobelium?
ethane;4-methoxy-3,3-dimethyl-5-phenyldithiolane;nobelium has a molecular weight of 528.46 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methoxy-3,3-dimethyl-5-phenyldithiolane;nobelium is sourced from PubChem (CID 167450520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).