2-(2-chloroacetyl)thiobenzaldehyde

C9H7ClOS — CID 54082959

IUPAC2-(2-chloroacetyl)thiobenzaldehyde
SMILESO=C(CCl)c1ccccc1C=S
InChIInChI=1S/C9H7ClOS/c10-5-9(11)8-4-2-1-3-7(8)6-12/h1-4,6H,5H2
InChIKeyCWRZOWCTQDXNMM-UHFFFAOYSA-N
MW198.67 g/mol
LogP2.46
Rot. Bonds3

About 2-(2-chloroacetyl)thiobenzaldehyde

2-(2-chloroacetyl)thiobenzaldehyde (PubChem CID 54082959) has the molecular formula C9H7ClOS and a molecular weight of 198.67 g/mol. Its IUPAC name is 2-(2-chloroacetyl)thiobenzaldehyde.

Molecular Properties

Compound Name2-(2-chloroacetyl)thiobenzaldehyde
PubChem CID54082959
Molecular FormulaC9H7ClOS
Molecular Weight198.67 g/mol
Exact Mass197.99
IUPAC Name2-(2-chloroacetyl)thiobenzaldehyde
SMILESO=C(CCl)c1ccccc1C=S
InChIInChI=1S/C9H7ClOS/c10-5-9(11)8-4-2-1-3-7(8)6-12/h1-4,6H,5H2
InChIKeyCWRZOWCTQDXNMM-UHFFFAOYSA-N
XLogP2.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.67
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(6-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-chloro(1,2-13C2)ethanone
CID 169433412
2-[7-(2-formylphenyl)-4,7-dioxoheptanoyl]benzaldehyde
CID 166643291
2-chloro-1-(2-prop-2-enoxyphenyl)ethanone
CID 12579607
2-[2-(2-chloroacetyl)phenyl]-2-hydroxyacetic acid
CID 19743044
chlorobenzene;2-chloro-1-phenylethanone
CID 21408930
1-(2-amino-3-pyridinyl)-2-chloroethanone
CID 88729887
1-(2-benzoylphenyl)-3-chloropropan-1-one
CID 172792049
1-[2-[(Z)-prop-1-enyl]phenyl]propan-1-one
CID 164913701
2-chloro-1-(2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 25002538
2-chloro-1-[2-(2,2-dichloro-1-methylcyclopropyl)phenyl]ethanone
CID 162640058
1-(1-benzofuran-3-yl)-2-chloroethanone
CID 77174807
1,4-bis(2-hydroxyphenyl)butane-1,4-dione
CID 3624355

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroacetyl)thiobenzaldehyde?
The IUPAC name of 2-(2-chloroacetyl)thiobenzaldehyde (CID 54082959) is 2-(2-chloroacetyl)thiobenzaldehyde.
What is the SMILES notation for 2-(2-chloroacetyl)thiobenzaldehyde?
The canonical SMILES for 2-(2-chloroacetyl)thiobenzaldehyde is O=C(CCl)c1ccccc1C=S.
What is the InChIKey of 2-(2-chloroacetyl)thiobenzaldehyde?
The InChIKey is CWRZOWCTQDXNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClOS/c10-5-9(11)8-4-2-1-3-7(8)6-12/h1-4,6H,5H2.
What are the key properties of 2-(2-chloroacetyl)thiobenzaldehyde?
2-(2-chloroacetyl)thiobenzaldehyde has a molecular weight of 198.67 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroacetyl)thiobenzaldehyde is sourced from PubChem (CID 54082959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).