chlorobenzene;2-oxo-2-phenylethanethial

C14H11ClOS — CID 160849489

IUPACchlorobenzene;2-oxo-2-phenylethanethial
SMILESClc1ccccc1.O=C(C=S)c1ccccc1
InChIInChI=1S/C8H6OS.C6H5Cl/c9-8(6-10)7-4-2-1-3-5-7;7-6-4-2-1-3-5-6/h1-6H;1-5H
InChIKeySJBNEKUWDZZCCP-UHFFFAOYSA-N
MW262.76 g/mol
LogP4.21
Rot. Bonds2

About chlorobenzene;2-oxo-2-phenylethanethial

chlorobenzene;2-oxo-2-phenylethanethial (PubChem CID 160849489) has the molecular formula C14H11ClOS and a molecular weight of 262.76 g/mol. Its IUPAC name is chlorobenzene;2-oxo-2-phenylethanethial.

Molecular Properties

Compound Namechlorobenzene;2-oxo-2-phenylethanethial
PubChem CID160849489
Molecular FormulaC14H11ClOS
Molecular Weight262.76 g/mol
Exact Mass262.02
IUPAC Namechlorobenzene;2-oxo-2-phenylethanethial
SMILESClc1ccccc1.O=C(C=S)c1ccccc1
InChIInChI=1S/C8H6OS.C6H5Cl/c9-8(6-10)7-4-2-1-3-5-7;7-6-4-2-1-3-5-6/h1-6H;1-5H
InChIKeySJBNEKUWDZZCCP-UHFFFAOYSA-N
XLogP4.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.76
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-2-phenylethanethial;hydrofluoride
CID 174571651
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
(E)-3-(4-chlorophenyl)sulfanyl-1-phenylprop-2-en-1-one
CID 5367104
chlorobenzene;2-chloro-1-phenylethanone
CID 21408930
benzene;chlorobenzene
CID 159657667
butane-2,3-dione;chlorobenzene
CID 157270090
(4-chlorophenyl)-phenylmethanone dichloride
CID 22505815
3-(4-chlorophenyl)sulfonyl-1-phenylprop-2-en-1-one
CID 2825843
3-(4-chlorophenyl)sulfanyl-1,3-diphenylprop-2-en-1-one
CID 71416462
(Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one
CID 5408006
phenacylidenetungsten
CID 139264471
chlorobenzene;methanol
CID 20549646

Frequently Asked Questions

What is the IUPAC name of chlorobenzene;2-oxo-2-phenylethanethial?
The IUPAC name of chlorobenzene;2-oxo-2-phenylethanethial (CID 160849489) is chlorobenzene;2-oxo-2-phenylethanethial.
What is the SMILES notation for chlorobenzene;2-oxo-2-phenylethanethial?
The canonical SMILES for chlorobenzene;2-oxo-2-phenylethanethial is Clc1ccccc1.O=C(C=S)c1ccccc1.
What is the InChIKey of chlorobenzene;2-oxo-2-phenylethanethial?
The InChIKey is SJBNEKUWDZZCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6OS.C6H5Cl/c9-8(6-10)7-4-2-1-3-5-7;7-6-4-2-1-3-5-6/h1-6H;1-5H.
What are the key properties of chlorobenzene;2-oxo-2-phenylethanethial?
chlorobenzene;2-oxo-2-phenylethanethial has a molecular weight of 262.76 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chlorobenzene;2-oxo-2-phenylethanethial is sourced from PubChem (CID 160849489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).