(Z)-2-(chloromethylsulfanyl)pent-2-enal

C6H9ClOS — CID 142205807

IUPAC(Z)-2-(chloromethylsulfanyl)pent-2-enal
SMILESCC/C=C(/C=O)SCCl
InChIInChI=1S/C6H9ClOS/c1-2-3-6(4-8)9-5-7/h3-4H,2,5H2,1H3/b6-3-
InChIKeyVSEMDXNZIZQLTJ-UTCJRWHESA-N
MW164.66 g/mol
LogP2.41
Rot. Bonds4

About (Z)-2-(chloromethylsulfanyl)pent-2-enal

(Z)-2-(chloromethylsulfanyl)pent-2-enal (PubChem CID 142205807) has the molecular formula C6H9ClOS and a molecular weight of 164.66 g/mol. Its IUPAC name is (Z)-2-(chloromethylsulfanyl)pent-2-enal.

Molecular Properties

Compound Name(Z)-2-(chloromethylsulfanyl)pent-2-enal
PubChem CID142205807
Molecular FormulaC6H9ClOS
Molecular Weight164.66 g/mol
Exact Mass164.01
IUPAC Name(Z)-2-(chloromethylsulfanyl)pent-2-enal
SMILESCC/C=C(/C=O)SCCl
InChIInChI=1S/C6H9ClOS/c1-2-3-6(4-8)9-5-7/h3-4H,2,5H2,1H3/b6-3-
InChIKeyVSEMDXNZIZQLTJ-UTCJRWHESA-N
XLogP2.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.66
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-bromopent-2-enal
CID 16664496
(Z)-2-(methylamino)pent-2-enal
CID 144647822
(E)-2-[(E)-2-chloroprop-1-enyl]pent-2-enal
CID 88935089
(E,2R)-2,3-dimethylhex-3-enal
CID 88870284
(2Z,4E)-4-methylsulfanylhepta-2,4-diene
CID 89346881
(Z)-2-formylpent-2-enenitrile
CID 166820774
8-(2,2-diethoxyethylsulfanyl)-9-oxonon-7-enenitrile
CID 173451021
2-propylidenepentanedial
CID 91586241
ethane;(Z)-2-ethylsulfanylpent-2-ene
CID 143358355
(3Z,8Z)-4,8-dichloroundeca-3,8-diene-5,6,7-trione
CID 88840980
(E)-3-ethenyl-2-oxohex-3-enal
CID 143240518
ethanol;2-methylprop-2-enal
CID 88639201

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(chloromethylsulfanyl)pent-2-enal?
The IUPAC name of (Z)-2-(chloromethylsulfanyl)pent-2-enal (CID 142205807) is (Z)-2-(chloromethylsulfanyl)pent-2-enal.
What is the SMILES notation for (Z)-2-(chloromethylsulfanyl)pent-2-enal?
The canonical SMILES for (Z)-2-(chloromethylsulfanyl)pent-2-enal is CC/C=C(/C=O)SCCl.
What is the InChIKey of (Z)-2-(chloromethylsulfanyl)pent-2-enal?
The InChIKey is VSEMDXNZIZQLTJ-UTCJRWHESA-N. The full InChI is InChI=1S/C6H9ClOS/c1-2-3-6(4-8)9-5-7/h3-4H,2,5H2,1H3/b6-3-.
What are the key properties of (Z)-2-(chloromethylsulfanyl)pent-2-enal?
(Z)-2-(chloromethylsulfanyl)pent-2-enal has a molecular weight of 164.66 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(chloromethylsulfanyl)pent-2-enal is sourced from PubChem (CID 142205807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).