5-[(3-chlorophenyl)methylsulfanyl]-1-(2,6-dichlorophenyl)pentan-2-one

C18H17Cl3OS — CID 161465236

IUPAC5-[(3-chlorophenyl)methylsulfanyl]-1-(2,6-dichlorophenyl)pentan-2-one
SMILESO=C(CCCSCc1cccc(Cl)c1)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C18H17Cl3OS/c19-14-5-1-4-13(10-14)12-23-9-3-6-15(22)11-16-17(20)7-2-8-18(16)21/h1-2,4-5,7-8,10H,3,6,9,11-12H2
InChIKeyCVWRHKAWGKHWHK-UHFFFAOYSA-N
MW387.76 g/mol
LogP6.47
Rot. Bonds8

About 5-[(3-chlorophenyl)methylsulfanyl]-1-(2,6-dichlorophenyl)pentan-2-one

5-[(3-chlorophenyl)methylsulfanyl]-1-(2,6-dichlorophenyl)pentan-2-one (PubChem CID 161465236) has the molecular formula C18H17Cl3OS and a molecular weight of 387.76 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methylsulfanyl]-1-(2,6-dichlorophenyl)pentan-2-one.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methylsulfanyl]-1-(2,6-dichlorophenyl)pentan-2-one
PubChem CID161465236
Molecular FormulaC18H17Cl3OS
Molecular Weight387.76 g/mol
Exact Mass386.01
IUPAC Name5-[(3-chlorophenyl)methylsulfanyl]-1-(2,6-dichlorophenyl)pentan-2-one
SMILESO=C(CCCSCc1cccc(Cl)c1)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C18H17Cl3OS/c19-14-5-1-4-13(10-14)12-23-9-3-6-15(22)11-16-17(20)7-2-8-18(16)21/h1-2,4-5,7-8,10H,3,6,9,11-12H2
InChIKeyCVWRHKAWGKHWHK-UHFFFAOYSA-N
XLogP6.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.76
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-dichlorophenyl)heptan-2-one
CID 62621571
6-amino-1-(3-chlorophenyl)hexan-2-one
CID 116571976
4-[(3-chlorophenyl)methylsulfanyl]butanenitrile
CID 82183074
2-[(3-chlorophenyl)methylsulfanyl]ethanamine;hydrochloride
CID 18526229
1-(3-chlorophenyl)hex-5-yn-2-one
CID 63656882
1-(2,6-dichlorophenyl)-5-ethylsulfonylpentan-2-one
CID 65097700
2-(3-chlorophenyl)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 100650916
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]cyclopentanecarboxamide
CID 100773197
3-[(3-chlorophenyl)methylsulfanyl]-N-cyclooctylpropanamide
CID 4219380
1-(3-chlorophenyl)-5-methylsulfonylpentan-2-one
CID 63192015
1-[(2-chlorophenyl)methyl]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 45012752
S-[(2,6-dichlorophenyl)methyl] 3-[(2,6-dichlorophenyl)methylsulfanyl]propanethioate
CID 12816884

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methylsulfanyl]-1-(2,6-dichlorophenyl)pentan-2-one?
The IUPAC name of 5-[(3-chlorophenyl)methylsulfanyl]-1-(2,6-dichlorophenyl)pentan-2-one (CID 161465236) is 5-[(3-chlorophenyl)methylsulfanyl]-1-(2,6-dichlorophenyl)pentan-2-one.
What is the SMILES notation for 5-[(3-chlorophenyl)methylsulfanyl]-1-(2,6-dichlorophenyl)pentan-2-one?
The canonical SMILES for 5-[(3-chlorophenyl)methylsulfanyl]-1-(2,6-dichlorophenyl)pentan-2-one is O=C(CCCSCc1cccc(Cl)c1)Cc1c(Cl)cccc1Cl.
What is the InChIKey of 5-[(3-chlorophenyl)methylsulfanyl]-1-(2,6-dichlorophenyl)pentan-2-one?
The InChIKey is CVWRHKAWGKHWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl3OS/c19-14-5-1-4-13(10-14)12-23-9-3-6-15(22)11-16-17(20)7-2-8-18(16)21/h1-2,4-5,7-8,10H,3,6,9,11-12H2.
What are the key properties of 5-[(3-chlorophenyl)methylsulfanyl]-1-(2,6-dichlorophenyl)pentan-2-one?
5-[(3-chlorophenyl)methylsulfanyl]-1-(2,6-dichlorophenyl)pentan-2-one has a molecular weight of 387.76 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methylsulfanyl]-1-(2,6-dichlorophenyl)pentan-2-one is sourced from PubChem (CID 161465236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).