methyl 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoate

C13H16Cl2O2S2 — CID 66115350

IUPACmethyl 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSCCSc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H16Cl2O2S2/c1-9(13(16)17-2)8-18-5-6-19-12-7-10(14)3-4-11(12)15/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyYYRFWMYGIIPNLK-UHFFFAOYSA-N
MW339.31 g/mol
LogP4.63
Rot. Bonds7

About methyl 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoate

methyl 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoate (PubChem CID 66115350) has the molecular formula C13H16Cl2O2S2 and a molecular weight of 339.31 g/mol. Its IUPAC name is methyl 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoate
PubChem CID66115350
Molecular FormulaC13H16Cl2O2S2
Molecular Weight339.31 g/mol
Exact Mass338.00
IUPAC Namemethyl 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSCCSc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H16Cl2O2S2/c1-9(13(16)17-2)8-18-5-6-19-12-7-10(14)3-4-11(12)15/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyYYRFWMYGIIPNLK-UHFFFAOYSA-N
XLogP4.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoic acid
CID 64915120
1-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]propan-2-amine
CID 66218948
4-(2,5-dichlorophenyl)sulfanyl-2-(methylamino)butanoic acid
CID 63033407
methyl (3R)-4-(2,5-dichlorophenyl)sulfanyl-3-hydroxybutanoate
CID 111753440
(2R)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]propanoic acid
CID 83194055
(2S,3S)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylpentanoic acid
CID 122099941
methyl 3-[2-[(4-chlorobenzoyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoate
CID 66115353
2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylbutanoic acid
CID 43468457
methyl 3-[(5-chloro-2-nitrophenyl)methylsulfanyl]-2-methylpropanoate
CID 79215441
4-(2,5-dichlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)butanoic acid
CID 63467093
(2R)-1-(2,5-dichlorophenyl)sulfanylpropan-2-amine
CID 104889169
5-(2,5-dichlorophenyl)sulfanyl-N-methylpentan-2-amine
CID 64620648

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoate (CID 66115350) is methyl 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoate is COC(=O)C(C)CSCCSc1cc(Cl)ccc1Cl.
What is the InChIKey of methyl 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoate?
The InChIKey is YYRFWMYGIIPNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O2S2/c1-9(13(16)17-2)8-18-5-6-19-12-7-10(14)3-4-11(12)15/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of methyl 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoate?
methyl 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoate has a molecular weight of 339.31 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoate is sourced from PubChem (CID 66115350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).