(2,4-dichlorophenyl)methylsulfanyl-[2-(4-methoxyphenyl)ethylsulfanyl]methanone

C17H16Cl2O2S2 — CID 162663481

IUPAC(2,4-dichlorophenyl)methylsulfanyl-[2-(4-methoxyphenyl)ethylsulfanyl]methanone
SMILESCOc1ccc(CCSC(=O)SCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C17H16Cl2O2S2/c1-21-15-6-2-12(3-7-15)8-9-22-17(20)23-11-13-4-5-14(18)10-16(13)19/h2-7,10H,8-9,11H2,1H3
InChIKeySLQQTEJJLRZQBF-UHFFFAOYSA-N
MW387.35 g/mol
LogP6.33
Rot. Bonds6

About (2,4-dichlorophenyl)methylsulfanyl-[2-(4-methoxyphenyl)ethylsulfanyl]methanone

(2,4-dichlorophenyl)methylsulfanyl-[2-(4-methoxyphenyl)ethylsulfanyl]methanone (PubChem CID 162663481) has the molecular formula C17H16Cl2O2S2 and a molecular weight of 387.35 g/mol. Its IUPAC name is (2,4-dichlorophenyl)methylsulfanyl-[2-(4-methoxyphenyl)ethylsulfanyl]methanone.

Molecular Properties

Compound Name(2,4-dichlorophenyl)methylsulfanyl-[2-(4-methoxyphenyl)ethylsulfanyl]methanone
PubChem CID162663481
Molecular FormulaC17H16Cl2O2S2
Molecular Weight387.35 g/mol
Exact Mass386.00
IUPAC Name(2,4-dichlorophenyl)methylsulfanyl-[2-(4-methoxyphenyl)ethylsulfanyl]methanone
SMILESCOc1ccc(CCSC(=O)SCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C17H16Cl2O2S2/c1-21-15-6-2-12(3-7-15)8-9-22-17(20)23-11-13-4-5-14(18)10-16(13)19/h2-7,10H,8-9,11H2,1H3
InChIKeySLQQTEJJLRZQBF-UHFFFAOYSA-N
XLogP6.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.35
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,4-Dichlorophenyl)methylsulfanyl-[2-(4-hydroxyphenyl)ethylsulfanyl]methanone
CID 162672866
1-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylmethyl]-4-methoxybenzene
CID 22065292
2-chloro-4-fluoro-1-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene
CID 24755398
1-chloro-4-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethyl]benzene
CID 145987175
2-(4-Chloro-3-(4-ethoxybenzyl)phenyl)-1,3-dithiane
CID 46862803
1,3-dichloro-2-[(E)-3,3,3-trifluoro-2-(4-methoxyphenyl)prop-1-enyl]sulfanylbenzene
CID 101766111
1,3,5-Trichloro-2-(4-methoxyphenyl)benzene
CID 57002546
2,4-Dichloro-1-(4-methoxyphenyl)benzene
CID 101883907
1-[Bis[(4-chlorophenyl)methylsulfanyl]methyl]-4-methoxybenzene
CID 12469873
1-[Bis[(4-chlorophenyl)sulfanyl]methyl]-4-methoxybenzene
CID 12469874
S-[(4-chlorophenyl)-(4-methoxyphenyl)sulfanylmethyl] ethanethioate
CID 14225321
(4E)-5-(4-chlorophenyl)-1,1-bis(ethylsulfanyl)-2-(4-methoxyphenyl)penta-1,4-dien-3-one
CID 25193591

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)methylsulfanyl-[2-(4-methoxyphenyl)ethylsulfanyl]methanone?
The IUPAC name of (2,4-dichlorophenyl)methylsulfanyl-[2-(4-methoxyphenyl)ethylsulfanyl]methanone (CID 162663481) is (2,4-dichlorophenyl)methylsulfanyl-[2-(4-methoxyphenyl)ethylsulfanyl]methanone.
What is the SMILES notation for (2,4-dichlorophenyl)methylsulfanyl-[2-(4-methoxyphenyl)ethylsulfanyl]methanone?
The canonical SMILES for (2,4-dichlorophenyl)methylsulfanyl-[2-(4-methoxyphenyl)ethylsulfanyl]methanone is COc1ccc(CCSC(=O)SCc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of (2,4-dichlorophenyl)methylsulfanyl-[2-(4-methoxyphenyl)ethylsulfanyl]methanone?
The InChIKey is SLQQTEJJLRZQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2O2S2/c1-21-15-6-2-12(3-7-15)8-9-22-17(20)23-11-13-4-5-14(18)10-16(13)19/h2-7,10H,8-9,11H2,1H3.
What are the key properties of (2,4-dichlorophenyl)methylsulfanyl-[2-(4-methoxyphenyl)ethylsulfanyl]methanone?
(2,4-dichlorophenyl)methylsulfanyl-[2-(4-methoxyphenyl)ethylsulfanyl]methanone has a molecular weight of 387.35 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)methylsulfanyl-[2-(4-methoxyphenyl)ethylsulfanyl]methanone is sourced from PubChem (CID 162663481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).