4-propylthiobenzaldehyde

C10H12S — CID 19091704

IUPAC4-propylthiobenzaldehyde
SMILESCCCc1ccc(C=S)cc1
InChIInChI=1S/C10H12S/c1-2-3-9-4-6-10(8-11)7-5-9/h4-8H,2-3H2,1H3
InChIKeyARAUXHQELUMUSS-UHFFFAOYSA-N
MW164.27 g/mol
LogP2.99
Rot. Bonds3

About 4-propylthiobenzaldehyde

4-propylthiobenzaldehyde (PubChem CID 19091704) has the molecular formula C10H12S and a molecular weight of 164.27 g/mol. Its IUPAC name is 4-propylthiobenzaldehyde.

Molecular Properties

Compound Name4-propylthiobenzaldehyde
PubChem CID19091704
Molecular FormulaC10H12S
Molecular Weight164.27 g/mol
Exact Mass164.07
IUPAC Name4-propylthiobenzaldehyde
SMILESCCCc1ccc(C=S)cc1
InChIInChI=1S/C10H12S/c1-2-3-9-4-6-10(8-11)7-5-9/h4-8H,2-3H2,1H3
InChIKeyARAUXHQELUMUSS-UHFFFAOYSA-N
XLogP2.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.27
LogP ≤ 52.99
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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Related Compounds

1-[(E)-prop-1-enyl]-4-[2-(4-propylphenyl)ethyl]benzene
CID 22991601
1-[(E)-but-1-enyl]-4-[2-(4-propylphenyl)ethyl]benzene
CID 22991602
4-[(E)-2-(4-propylphenyl)ethenyl]aniline
CID 143367381
1-propyl-4-[(4-propylphenyl)methyl]benzene
CID 4064340
1-[(E)-but-2-enyl]-4-propylbenzene
CID 12579285
1-pent-3-enyl-4-propylbenzene
CID 72599491
N-methyl-1-(4-propylphenyl)methanamine
CID 20666221
3-(4-propylphenyl)propanethioamide
CID 83921535
N-[(4-pent-3-enylphenyl)methylideneamino]-1-(4-propylphenyl)methanimine
CID 54210930
methanol;(E)-3-(4-propylphenyl)prop-2-enal
CID 143472715
1-fluoro-4-propylbenzene
CID 2737505
ethane;N-methyl-1-(4-propylphenyl)methanamine
CID 176699852

Frequently Asked Questions

What is the IUPAC name of 4-propylthiobenzaldehyde?
The IUPAC name of 4-propylthiobenzaldehyde (CID 19091704) is 4-propylthiobenzaldehyde.
What is the SMILES notation for 4-propylthiobenzaldehyde?
The canonical SMILES for 4-propylthiobenzaldehyde is CCCc1ccc(C=S)cc1.
What is the InChIKey of 4-propylthiobenzaldehyde?
The InChIKey is ARAUXHQELUMUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12S/c1-2-3-9-4-6-10(8-11)7-5-9/h4-8H,2-3H2,1H3.
What are the key properties of 4-propylthiobenzaldehyde?
4-propylthiobenzaldehyde has a molecular weight of 164.27 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propylthiobenzaldehyde is sourced from PubChem (CID 19091704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).