S-[1-(2-chlorophenyl)-3-oxo-3-phenylpropyl] benzenecarbothioate

C22H17ClO2S — CID 54590268

IUPACS-[1-(2-chlorophenyl)-3-oxo-3-phenylpropyl] benzenecarbothioate
SMILESO=C(CC(SC(=O)c1ccccc1)c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C22H17ClO2S/c23-19-14-8-7-13-18(19)21(15-20(24)16-9-3-1-4-10-16)26-22(25)17-11-5-2-6-12-17/h1-14,21H,15H2
InChIKeyHMDKEXVUANRCQS-UHFFFAOYSA-N
MW380.90 g/mol
LogP6.23
Rot. Bonds6

About S-[1-(2-chlorophenyl)-3-oxo-3-phenylpropyl] benzenecarbothioate

S-[1-(2-chlorophenyl)-3-oxo-3-phenylpropyl] benzenecarbothioate (PubChem CID 54590268) has the molecular formula C22H17ClO2S and a molecular weight of 380.90 g/mol. Its IUPAC name is S-[1-(2-chlorophenyl)-3-oxo-3-phenylpropyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[1-(2-chlorophenyl)-3-oxo-3-phenylpropyl] benzenecarbothioate
PubChem CID54590268
Molecular FormulaC22H17ClO2S
Molecular Weight380.90 g/mol
Exact Mass380.06
IUPAC NameS-[1-(2-chlorophenyl)-3-oxo-3-phenylpropyl] benzenecarbothioate
SMILESO=C(CC(SC(=O)c1ccccc1)c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C22H17ClO2S/c23-19-14-8-7-13-18(19)21(15-20(24)16-9-3-1-4-10-16)26-22(25)17-11-5-2-6-12-17/h1-14,21H,15H2
InChIKeyHMDKEXVUANRCQS-UHFFFAOYSA-N
XLogP6.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.90
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chlorophenyl)-3-fluoro-1-phenylpropan-1-one
CID 154714383
2-(2-chlorophenyl)-1,4-diphenylbutane-1,4-dione
CID 6710164
S-(3-oxo-1,3-diphenylpropyl) ethanethioate
CID 46859202
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
(3S)-3-(2-chlorophenyl)-3-hydroxypropanoic acid
CID 11975499
N-[2-(2-chlorophenyl)-2-hydroxyethyl]-4-oxo-4-phenylbutanamide
CID 111450915
(2S,3S)-3-(2-chlorophenyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 11846439
2-amino-3-(2-chlorophenyl)-3-hydroxypropanoic acid
CID 66206959
3-(2-chlorophenyl)butanoic acid
CID 54775987
3-(2-hydroxyphenyl)sulfanyl-1,3-diphenylpropan-1-one
CID 86096922
S-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl] ethanethioate
CID 54590097
(3R,5S)-3,5-dihydroxy-1,7-diphenylheptane-1,7-dione
CID 57327357

Frequently Asked Questions

What is the IUPAC name of S-[1-(2-chlorophenyl)-3-oxo-3-phenylpropyl] benzenecarbothioate?
The IUPAC name of S-[1-(2-chlorophenyl)-3-oxo-3-phenylpropyl] benzenecarbothioate (CID 54590268) is S-[1-(2-chlorophenyl)-3-oxo-3-phenylpropyl] benzenecarbothioate.
What is the SMILES notation for S-[1-(2-chlorophenyl)-3-oxo-3-phenylpropyl] benzenecarbothioate?
The canonical SMILES for S-[1-(2-chlorophenyl)-3-oxo-3-phenylpropyl] benzenecarbothioate is O=C(CC(SC(=O)c1ccccc1)c1ccccc1Cl)c1ccccc1.
What is the InChIKey of S-[1-(2-chlorophenyl)-3-oxo-3-phenylpropyl] benzenecarbothioate?
The InChIKey is HMDKEXVUANRCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClO2S/c23-19-14-8-7-13-18(19)21(15-20(24)16-9-3-1-4-10-16)26-22(25)17-11-5-2-6-12-17/h1-14,21H,15H2.
What are the key properties of S-[1-(2-chlorophenyl)-3-oxo-3-phenylpropyl] benzenecarbothioate?
S-[1-(2-chlorophenyl)-3-oxo-3-phenylpropyl] benzenecarbothioate has a molecular weight of 380.90 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(2-chlorophenyl)-3-oxo-3-phenylpropyl] benzenecarbothioate is sourced from PubChem (CID 54590268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).