sodium 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-hydroxybutan-1-one

C18H18ClNaO2S — CID 86720094

IUPACsodium 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-hydroxybutan-1-one
SMILESO=[C-]C(CCO)SCCc1ccc(-c2ccc(Cl)cc2)cc1.[Na+]
InChIInChI=1S/C18H18ClO2S.Na/c19-17-7-5-16(6-8-17)15-3-1-14(2-4-15)10-12-22-18(13-21)9-11-20;/h1-8,18,20H,9-12H2;/q-1;+1
InChIKeyAELOFTJAQFJHDR-UHFFFAOYSA-N
MW356.85 g/mol
LogP1.15
Rot. Bonds8

About sodium 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-hydroxybutan-1-one

sodium 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-hydroxybutan-1-one (PubChem CID 86720094) has the molecular formula C18H18ClNaO2S and a molecular weight of 356.85 g/mol. Its IUPAC name is sodium 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-hydroxybutan-1-one.

Molecular Properties

Compound Namesodium 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-hydroxybutan-1-one
PubChem CID86720094
Molecular FormulaC18H18ClNaO2S
Molecular Weight356.85 g/mol
Exact Mass356.06
IUPAC Namesodium 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-hydroxybutan-1-one
SMILESO=[C-]C(CCO)SCCc1ccc(-c2ccc(Cl)cc2)cc1.[Na+]
InChIInChI=1S/C18H18ClO2S.Na/c19-17-7-5-16(6-8-17)15-3-1-14(2-4-15)10-12-22-18(13-21)9-11-20;/h1-8,18,20H,9-12H2;/q-1;+1
InChIKeyAELOFTJAQFJHDR-UHFFFAOYSA-N
XLogP1.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-hydroxybutanoate
CID 66825270
4-[4-(4-chlorophenyl)phenyl]butan-2-amine
CID 82541976
2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]ethanol
CID 69057844
1-butyl-4-(4-chlorophenyl)benzene
CID 71329795
1-amino-3-(4-chlorophenyl)propan-1-ol
CID 68900643
[4-[2-(4-chlorophenyl)ethyl]phenyl]methanol
CID 118032824
1,3-bis[4-(4-chlorophenyl)phenyl]propan-2-one
CID 141275371
(2S)-2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid
CID 70052884
2-[2-(4-chlorophenyl)ethyl]-4-phenylbutanoic acid
CID 70553032
2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid
CID 19094367
3-chloro-5-(4-chlorophenyl)pentanoic acid
CID 22472002
2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid;hydrochloride
CID 70052889

Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-hydroxybutan-1-one?
The IUPAC name of sodium 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-hydroxybutan-1-one (CID 86720094) is sodium 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-hydroxybutan-1-one.
What is the SMILES notation for sodium 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-hydroxybutan-1-one?
The canonical SMILES for sodium 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-hydroxybutan-1-one is O=[C-]C(CCO)SCCc1ccc(-c2ccc(Cl)cc2)cc1.[Na+].
What is the InChIKey of sodium 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-hydroxybutan-1-one?
The InChIKey is AELOFTJAQFJHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClO2S.Na/c19-17-7-5-16(6-8-17)15-3-1-14(2-4-15)10-12-22-18(13-21)9-11-20;/h1-8,18,20H,9-12H2;/q-1;+1.
What are the key properties of sodium 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-hydroxybutan-1-one?
sodium 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-hydroxybutan-1-one has a molecular weight of 356.85 g/mol, XLogP of 1.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-hydroxybutan-1-one is sourced from PubChem (CID 86720094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).