2-(2-chloro-5-sulfanylphenyl)propanal

C9H9ClOS — CID 134639487

IUPAC2-(2-chloro-5-sulfanylphenyl)propanal
SMILESCC(C=O)c1cc(S)ccc1Cl
InChIInChI=1S/C9H9ClOS/c1-6(5-11)8-4-7(12)2-3-9(8)10/h2-6,12H,1H3
InChIKeyGHRKLWYJSKOBRD-UHFFFAOYSA-N
MW200.69 g/mol
LogP2.93
Rot. Bonds2

About 2-(2-chloro-5-sulfanylphenyl)propanal

2-(2-chloro-5-sulfanylphenyl)propanal (PubChem CID 134639487) has the molecular formula C9H9ClOS and a molecular weight of 200.69 g/mol. Its IUPAC name is 2-(2-chloro-5-sulfanylphenyl)propanal.

Molecular Properties

Compound Name2-(2-chloro-5-sulfanylphenyl)propanal
PubChem CID134639487
Molecular FormulaC9H9ClOS
Molecular Weight200.69 g/mol
Exact Mass200.01
IUPAC Name2-(2-chloro-5-sulfanylphenyl)propanal
SMILESCC(C=O)c1cc(S)ccc1Cl
InChIInChI=1S/C9H9ClOS/c1-6(5-11)8-4-7(12)2-3-9(8)10/h2-6,12H,1H3
InChIKeyGHRKLWYJSKOBRD-UHFFFAOYSA-N
XLogP2.93
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.69
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-iodo-5-sulfanylphenyl)propanal
CID 134639371
2-[2-(bromomethyl)-4-sulfanylphenyl]propanal
CID 134639361
2-[2-(difluoromethoxy)-5-sulfanylphenyl]propanal
CID 134639707
2-(2-chloro-4,5-dihydroxyphenyl)propanal
CID 105453182
1-chloro-1-(2-chloro-5-sulfanylphenyl)propan-2-one
CID 130967617
2-(4-sulfanylphenyl)propanal
CID 134639265
2-(4-chloro-3-methylphenyl)propanal
CID 57241327
2-(5-chloro-2-methylphenyl)propanal
CID 174483825
2-[2,3-bis(sulfanyl)phenyl]propanal
CID 134639273
2-(2-chloro-5-hydroxy-4-methoxyphenyl)propanal
CID 105468143
2-(3-fluoro-2-sulfanylphenyl)propanal
CID 134640182
5-fluoro-2-(1-oxopropan-2-yl)benzaldehyde
CID 134639432

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-sulfanylphenyl)propanal?
The IUPAC name of 2-(2-chloro-5-sulfanylphenyl)propanal (CID 134639487) is 2-(2-chloro-5-sulfanylphenyl)propanal.
What is the SMILES notation for 2-(2-chloro-5-sulfanylphenyl)propanal?
The canonical SMILES for 2-(2-chloro-5-sulfanylphenyl)propanal is CC(C=O)c1cc(S)ccc1Cl.
What is the InChIKey of 2-(2-chloro-5-sulfanylphenyl)propanal?
The InChIKey is GHRKLWYJSKOBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClOS/c1-6(5-11)8-4-7(12)2-3-9(8)10/h2-6,12H,1H3.
What are the key properties of 2-(2-chloro-5-sulfanylphenyl)propanal?
2-(2-chloro-5-sulfanylphenyl)propanal has a molecular weight of 200.69 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-sulfanylphenyl)propanal is sourced from PubChem (CID 134639487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).