(2,4-dichlorophenyl)methylsulfanyl-(4-hydroxyphenyl)sulfanylmethanone

C14H10Cl2O2S2 — CID 177407153

IUPAC(2,4-dichlorophenyl)methylsulfanyl-(4-hydroxyphenyl)sulfanylmethanone
SMILESO=C(SCc1ccc(Cl)cc1Cl)Sc1ccc(O)cc1
InChIInChI=1S/C14H10Cl2O2S2/c15-10-2-1-9(13(16)7-10)8-19-14(18)20-12-5-3-11(17)4-6-12/h1-7,17H,8H2
InChIKeyAAXLOZATFMICII-UHFFFAOYSA-N
MW345.27 g/mol
LogP5.84
Rot. Bonds3

About (2,4-dichlorophenyl)methylsulfanyl-(4-hydroxyphenyl)sulfanylmethanone

(2,4-dichlorophenyl)methylsulfanyl-(4-hydroxyphenyl)sulfanylmethanone (PubChem CID 177407153) has the molecular formula C14H10Cl2O2S2 and a molecular weight of 345.27 g/mol. Its IUPAC name is (2,4-dichlorophenyl)methylsulfanyl-(4-hydroxyphenyl)sulfanylmethanone.

Molecular Properties

Compound Name(2,4-dichlorophenyl)methylsulfanyl-(4-hydroxyphenyl)sulfanylmethanone
PubChem CID177407153
Molecular FormulaC14H10Cl2O2S2
Molecular Weight345.27 g/mol
Exact Mass343.95
IUPAC Name(2,4-dichlorophenyl)methylsulfanyl-(4-hydroxyphenyl)sulfanylmethanone
SMILESO=C(SCc1ccc(Cl)cc1Cl)Sc1ccc(O)cc1
InChIInChI=1S/C14H10Cl2O2S2/c15-10-2-1-9(13(16)7-10)8-19-14(18)20-12-5-3-11(17)4-6-12/h1-7,17H,8H2
InChIKeyAAXLOZATFMICII-UHFFFAOYSA-N
XLogP5.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.27
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-aminoethyl (2,4-dichlorophenyl)methylsulfanylformate;hydrochloride
CID 162663453
[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]methanol
CID 113371994
(2,4-dichlorophenyl)methyl carbamimidothioate;hydrochloride
CID 12526767
4-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenol
CID 55035943
N-[2-[[2-(2,4-dichlorophenyl)acetyl]amino]ethyl]-4-hydroxybenzamide
CID 47038490
ethyl 2-[(2,4-dichlorophenyl)methylsulfanyl]acetate
CID 5128433
[(2,4-dichlorophenyl)methylsulfanyl-(methylamino)methylidene]-methylazanium perchlorate
CID 44887465
2,4-dichloro-1-[(chloroamino)sulfanylmethyl]benzene
CID 142470358
4-[2-[(2,4-dichlorophenyl)methylamino]ethyl]phenol
CID 61237272
2,4-dichloro-1-[6-[(2,4-dichlorophenyl)methylsulfanyl]hexylsulfanylmethyl]benzene
CID 5078531
(2,4-dichlorophenyl)methylsulfanyl phosphite
CID 18922904
2-(2,4-dichlorophenyl)-N-methylacetohydrazide
CID 116844869

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)methylsulfanyl-(4-hydroxyphenyl)sulfanylmethanone?
The IUPAC name of (2,4-dichlorophenyl)methylsulfanyl-(4-hydroxyphenyl)sulfanylmethanone (CID 177407153) is (2,4-dichlorophenyl)methylsulfanyl-(4-hydroxyphenyl)sulfanylmethanone.
What is the SMILES notation for (2,4-dichlorophenyl)methylsulfanyl-(4-hydroxyphenyl)sulfanylmethanone?
The canonical SMILES for (2,4-dichlorophenyl)methylsulfanyl-(4-hydroxyphenyl)sulfanylmethanone is O=C(SCc1ccc(Cl)cc1Cl)Sc1ccc(O)cc1.
What is the InChIKey of (2,4-dichlorophenyl)methylsulfanyl-(4-hydroxyphenyl)sulfanylmethanone?
The InChIKey is AAXLOZATFMICII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2O2S2/c15-10-2-1-9(13(16)7-10)8-19-14(18)20-12-5-3-11(17)4-6-12/h1-7,17H,8H2.
What are the key properties of (2,4-dichlorophenyl)methylsulfanyl-(4-hydroxyphenyl)sulfanylmethanone?
(2,4-dichlorophenyl)methylsulfanyl-(4-hydroxyphenyl)sulfanylmethanone has a molecular weight of 345.27 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)methylsulfanyl-(4-hydroxyphenyl)sulfanylmethanone is sourced from PubChem (CID 177407153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).