methyl 2,3-bis[(4-methylphenyl)sulfanyl]propanoate

C18H20O2S2 — CID 102184120

IUPACmethyl 2,3-bis[(4-methylphenyl)sulfanyl]propanoate
SMILESCOC(=O)C(CSc1ccc(C)cc1)Sc1ccc(C)cc1
InChIInChI=1S/C18H20O2S2/c1-13-4-8-15(9-5-13)21-12-17(18(19)20-3)22-16-10-6-14(2)7-11-16/h4-11,17H,12H2,1-3H3
InChIKeyDXANSCJAVYAFEG-UHFFFAOYSA-N
MW332.49 g/mol
LogP4.73
Rot. Bonds6

About methyl 2,3-bis[(4-methylphenyl)sulfanyl]propanoate

methyl 2,3-bis[(4-methylphenyl)sulfanyl]propanoate (PubChem CID 102184120) has the molecular formula C18H20O2S2 and a molecular weight of 332.49 g/mol. Its IUPAC name is methyl 2,3-bis[(4-methylphenyl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2,3-bis[(4-methylphenyl)sulfanyl]propanoate
PubChem CID102184120
Molecular FormulaC18H20O2S2
Molecular Weight332.49 g/mol
Exact Mass332.09
IUPAC Namemethyl 2,3-bis[(4-methylphenyl)sulfanyl]propanoate
SMILESCOC(=O)C(CSc1ccc(C)cc1)Sc1ccc(C)cc1
InChIInChI=1S/C18H20O2S2/c1-13-4-8-15(9-5-13)21-12-17(18(19)20-3)22-16-10-6-14(2)7-11-16/h4-11,17H,12H2,1-3H3
InChIKeyDXANSCJAVYAFEG-UHFFFAOYSA-N
XLogP4.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3-bis[(4-methylphenyl)sulfanyl]propanoate?
The IUPAC name of methyl 2,3-bis[(4-methylphenyl)sulfanyl]propanoate (CID 102184120) is methyl 2,3-bis[(4-methylphenyl)sulfanyl]propanoate.
What is the SMILES notation for methyl 2,3-bis[(4-methylphenyl)sulfanyl]propanoate?
The canonical SMILES for methyl 2,3-bis[(4-methylphenyl)sulfanyl]propanoate is COC(=O)C(CSc1ccc(C)cc1)Sc1ccc(C)cc1.
What is the InChIKey of methyl 2,3-bis[(4-methylphenyl)sulfanyl]propanoate?
The InChIKey is DXANSCJAVYAFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2S2/c1-13-4-8-15(9-5-13)21-12-17(18(19)20-3)22-16-10-6-14(2)7-11-16/h4-11,17H,12H2,1-3H3.
What are the key properties of methyl 2,3-bis[(4-methylphenyl)sulfanyl]propanoate?
methyl 2,3-bis[(4-methylphenyl)sulfanyl]propanoate has a molecular weight of 332.49 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-bis[(4-methylphenyl)sulfanyl]propanoate is sourced from PubChem (CID 102184120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).