ethane;thiobenzaldehyde

C11H18S — CID 91451523

IUPACethane;thiobenzaldehyde
SMILESCC.CC.S=Cc1ccccc1
InChIInChI=1S/C7H6S.2C2H6/c8-6-7-4-2-1-3-5-7;2*1-2/h1-6H;2*1-2H3
InChIKeyIPTVBMMXEMCGCU-UHFFFAOYSA-N
MW182.33 g/mol
LogP4.09
Rot. Bonds1

About ethane;thiobenzaldehyde

ethane;thiobenzaldehyde (PubChem CID 91451523) has the molecular formula C11H18S and a molecular weight of 182.33 g/mol. Its IUPAC name is ethane;thiobenzaldehyde.

Molecular Properties

Compound Nameethane;thiobenzaldehyde
PubChem CID91451523
Molecular FormulaC11H18S
Molecular Weight182.33 g/mol
Exact Mass182.11
IUPAC Nameethane;thiobenzaldehyde
SMILESCC.CC.S=Cc1ccccc1
InChIInChI=1S/C7H6S.2C2H6/c8-6-7-4-2-1-3-5-7;2*1-2/h1-6H;2*1-2H3
InChIKeyIPTVBMMXEMCGCU-UHFFFAOYSA-N
XLogP4.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.33
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;thiobenzaldehyde?
The IUPAC name of ethane;thiobenzaldehyde (CID 91451523) is ethane;thiobenzaldehyde.
What is the SMILES notation for ethane;thiobenzaldehyde?
The canonical SMILES for ethane;thiobenzaldehyde is CC.CC.S=Cc1ccccc1.
What is the InChIKey of ethane;thiobenzaldehyde?
The InChIKey is IPTVBMMXEMCGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6S.2C2H6/c8-6-7-4-2-1-3-5-7;2*1-2/h1-6H;2*1-2H3.
What are the key properties of ethane;thiobenzaldehyde?
ethane;thiobenzaldehyde has a molecular weight of 182.33 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;thiobenzaldehyde is sourced from PubChem (CID 91451523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).