CID 10907147

C16H17Mo2O4S+ — CID 10907147

IUPAC—
SMILESC[CH-][SH2+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH-]=O.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Mo+2].[Mo]
InChIInChI=1S/2C5H5.C2H6S.CHO.3CO.2Mo/c2*1-2-4-5-3-1;1-2-3;4*1-2;;/h2*1-5H;2H,3H2,1H3;1H;;;;;/q;;;-1;;;;;+2
InChIKeyVMOOSYVJVXWSCR-UHFFFAOYSA-N
MW497.26 g/mol
LogP1.83
Rot. Bonds

About CID 10907147

CID 10907147 (PubChem CID 10907147) has the molecular formula C16H17Mo2O4S+ and a molecular weight of 497.26 g/mol.

Molecular Properties

Compound NameCID 10907147
PubChem CID10907147
Molecular FormulaC16H17Mo2O4S+
Molecular Weight497.26 g/mol
Exact Mass500.90
IUPAC Name—
SMILESC[CH-][SH2+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH-]=O.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Mo+2].[Mo]
InChIInChI=1S/2C5H5.C2H6S.CHO.3CO.2Mo/c2*1-2-4-5-3-1;1-2-3;4*1-2;;/h2*1-5H;2H,3H2,1H3;1H;;;;;/q;;;-1;;;;;+2
InChIKeyVMOOSYVJVXWSCR-UHFFFAOYSA-N
XLogP1.83
TPSA76.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.26
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 10907147?
The IUPAC name of CID 10907147 (CID 10907147) is not available.
What is the SMILES notation for CID 10907147?
The canonical SMILES for CID 10907147 is C[CH-][SH2+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH-]=O.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Mo+2].[Mo].
What is the InChIKey of CID 10907147?
The InChIKey is VMOOSYVJVXWSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H5.C2H6S.CHO.3CO.2Mo/c2*1-2-4-5-3-1;1-2-3;4*1-2;;/h2*1-5H;2H,3H2,1H3;1H;;;;;/q;;;-1;;;;;+2.
What are the key properties of CID 10907147?
CID 10907147 has a molecular weight of 497.26 g/mol, XLogP of 1.83, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10907147 is sourced from PubChem (CID 10907147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).