4-[3,3-bis(sulfanyl)propyl]benzaldehyde

C10H12OS2 — CID 57042412

IUPAC4-[3,3-bis(sulfanyl)propyl]benzaldehyde
SMILESO=Cc1ccc(CCC(S)S)cc1
InChIInChI=1S/C10H12OS2/c11-7-9-3-1-8(2-4-9)5-6-10(12)13/h1-4,7,10,12-13H,5-6H2
InChIKeyZQLHMPGRIDANRY-UHFFFAOYSA-N
MW212.34 g/mol
LogP2.62
Rot. Bonds4

About 4-[3,3-bis(sulfanyl)propyl]benzaldehyde

4-[3,3-bis(sulfanyl)propyl]benzaldehyde (PubChem CID 57042412) has the molecular formula C10H12OS2 and a molecular weight of 212.34 g/mol. Its IUPAC name is 4-[3,3-bis(sulfanyl)propyl]benzaldehyde.

Molecular Properties

Compound Name4-[3,3-bis(sulfanyl)propyl]benzaldehyde
PubChem CID57042412
Molecular FormulaC10H12OS2
Molecular Weight212.34 g/mol
Exact Mass212.03
IUPAC Name4-[3,3-bis(sulfanyl)propyl]benzaldehyde
SMILESO=Cc1ccc(CCC(S)S)cc1
InChIInChI=1S/C10H12OS2/c11-7-9-3-1-8(2-4-9)5-6-10(12)13/h1-4,7,10,12-13H,5-6H2
InChIKeyZQLHMPGRIDANRY-UHFFFAOYSA-N
XLogP2.62
TPSA17.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[3,3-bis(sulfanyl)propyl]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[6-(4-formylphenyl)hexyl]benzaldehyde
CID 174975156
4-(3-oxopropyl)benzaldehyde
CID 12927813
4-[(3S)-3-methylheptyl]benzaldehyde
CID 89205133
4-(7-methyloctyl)benzaldehyde
CID 173431651
4-[2-tri(propan-2-yl)silylethyl]benzaldehyde
CID 175864794
4-(2-methylsulfanylethyl)benzaldehyde
CID 174646405
4-(hydroxymethyl)benzaldehyde;[4-(hydroxymethyl)phenyl]methanol
CID 157111710
4-[2-(4-methoxyphenyl)ethyl]benzaldehyde
CID 20510517
ethane;4-pentylbenzaldehyde
CID 143882863
3-(4-formylphenyl)propanamide
CID 66485595
4-(2,2-dihydroxyethyl)benzaldehyde
CID 20644922
4-(3-aminopropyl)benzaldehyde;propan-2-ol
CID 19825248

Frequently Asked Questions

What is the IUPAC name of 4-[3,3-bis(sulfanyl)propyl]benzaldehyde?
The IUPAC name of 4-[3,3-bis(sulfanyl)propyl]benzaldehyde (CID 57042412) is 4-[3,3-bis(sulfanyl)propyl]benzaldehyde.
What is the SMILES notation for 4-[3,3-bis(sulfanyl)propyl]benzaldehyde?
The canonical SMILES for 4-[3,3-bis(sulfanyl)propyl]benzaldehyde is O=Cc1ccc(CCC(S)S)cc1.
What is the InChIKey of 4-[3,3-bis(sulfanyl)propyl]benzaldehyde?
The InChIKey is ZQLHMPGRIDANRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS2/c11-7-9-3-1-8(2-4-9)5-6-10(12)13/h1-4,7,10,12-13H,5-6H2.
What are the key properties of 4-[3,3-bis(sulfanyl)propyl]benzaldehyde?
4-[3,3-bis(sulfanyl)propyl]benzaldehyde has a molecular weight of 212.34 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-bis(sulfanyl)propyl]benzaldehyde is sourced from PubChem (CID 57042412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).