2-(3-chlorophenyl)-2-sulfanylacetaldehyde

C8H7ClOS — CID 173459675

IUPAC2-(3-chlorophenyl)-2-sulfanylacetaldehyde
SMILESO=CC(S)c1cccc(Cl)c1
InChIInChI=1S/C8H7ClOS/c9-7-3-1-2-6(4-7)8(11)5-10/h1-5,8,11H
InChIKeyCCZXLJSJEOGRCU-UHFFFAOYSA-N
MW186.66 g/mol
LogP2.51
Rot. Bonds2

About 2-(3-chlorophenyl)-2-sulfanylacetaldehyde

2-(3-chlorophenyl)-2-sulfanylacetaldehyde (PubChem CID 173459675) has the molecular formula C8H7ClOS and a molecular weight of 186.66 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-2-sulfanylacetaldehyde.

Molecular Properties

Compound Name2-(3-chlorophenyl)-2-sulfanylacetaldehyde
PubChem CID173459675
Molecular FormulaC8H7ClOS
Molecular Weight186.66 g/mol
Exact Mass185.99
IUPAC Name2-(3-chlorophenyl)-2-sulfanylacetaldehyde
SMILESO=CC(S)c1cccc(Cl)c1
InChIInChI=1S/C8H7ClOS/c9-7-3-1-2-6(4-7)8(11)5-10/h1-5,8,11H
InChIKeyCCZXLJSJEOGRCU-UHFFFAOYSA-N
XLogP2.51
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.66
LogP ≤ 52.51
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

(2R)-2-(3-chlorophenyl)-2-hydroxyacetaldehyde
CID 140582980
3-(3-chlorophenyl)-3-phenylpropanal
CID 19076021
(3-chlorophenyl)methanediol
CID 20679602
(2R)-2-amino-2-(3-chlorophenyl)acetic acid;hydrochloride
CID 91800311
2-(3-chlorophenyl)-3-(3,5-dimethylphenyl)propanal
CID 174692002
2-(3-chlorophenyl)-2-(1-methylpyrrolidin-3-yl)acetaldehyde
CID 105499902
(1R)-1-(3-chlorophenyl)-2-methoxyethanethiol
CID 144850703
(3-chlorophenyl)-fluoromethanol
CID 70239224
N-[2-(3-chlorophenyl)propyl]-2-methylpropan-1-amine
CID 66436956
(2E,5E)-4-(3-chlorophenyl)hepta-2,5-dienediamide
CID 170877400
[(3-chlorophenyl)-hydroxymethyl]phosphonic acid
CID 24866948
(2R)-2-amino-2-(3-chlorophenyl)acetamide
CID 11286873

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-2-sulfanylacetaldehyde?
The IUPAC name of 2-(3-chlorophenyl)-2-sulfanylacetaldehyde (CID 173459675) is 2-(3-chlorophenyl)-2-sulfanylacetaldehyde.
What is the SMILES notation for 2-(3-chlorophenyl)-2-sulfanylacetaldehyde?
The canonical SMILES for 2-(3-chlorophenyl)-2-sulfanylacetaldehyde is O=CC(S)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-2-sulfanylacetaldehyde?
The InChIKey is CCZXLJSJEOGRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClOS/c9-7-3-1-2-6(4-7)8(11)5-10/h1-5,8,11H.
What are the key properties of 2-(3-chlorophenyl)-2-sulfanylacetaldehyde?
2-(3-chlorophenyl)-2-sulfanylacetaldehyde has a molecular weight of 186.66 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-2-sulfanylacetaldehyde is sourced from PubChem (CID 173459675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).