bis(2-ethylhexyl) 5-sulfanylbenzene-1,3-dicarboxylate

C24H38O4S — CID 20610367

IUPACbis(2-ethylhexyl) 5-sulfanylbenzene-1,3-dicarboxylate
SMILESCCCCC(CC)COC(=O)c1cc(S)cc(C(=O)OCC(CC)CCCC)c1
InChIInChI=1S/C24H38O4S/c1-5-9-11-18(7-3)16-27-23(25)20-13-21(15-22(29)14-20)24(26)28-17-19(8-4)12-10-6-2/h13-15,18-19,29H,5-12,16-17H2,1-4H3
InChIKeyJKXXEUMTLSLHJP-UHFFFAOYSA-N
MW422.63 g/mol
LogP6.72
Rot. Bonds14

About bis(2-ethylhexyl) 5-sulfanylbenzene-1,3-dicarboxylate

bis(2-ethylhexyl) 5-sulfanylbenzene-1,3-dicarboxylate (PubChem CID 20610367) has the molecular formula C24H38O4S and a molecular weight of 422.63 g/mol. Its IUPAC name is bis(2-ethylhexyl) 5-sulfanylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(2-ethylhexyl) 5-sulfanylbenzene-1,3-dicarboxylate
PubChem CID20610367
Molecular FormulaC24H38O4S
Molecular Weight422.63 g/mol
Exact Mass422.25
IUPAC Namebis(2-ethylhexyl) 5-sulfanylbenzene-1,3-dicarboxylate
SMILESCCCCC(CC)COC(=O)c1cc(S)cc(C(=O)OCC(CC)CCCC)c1
InChIInChI=1S/C24H38O4S/c1-5-9-11-18(7-3)16-27-23(25)20-13-21(15-22(29)14-20)24(26)28-17-19(8-4)12-10-6-2/h13-15,18-19,29H,5-12,16-17H2,1-4H3
InChIKeyJKXXEUMTLSLHJP-UHFFFAOYSA-N
XLogP6.72
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.63
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate
CID 42580152
bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol
CID 157421675
2-ethylhexyl 4-fluorobenzoate
CID 579252
2-ethylhexyl 3,5-diisocyanato-4-methylbenzoate
CID 163894158
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906
benzoic acid;2-ethylhexyl benzoate
CID 90214866
2-ethylhexyl 4-amino-3-methylbenzoate
CID 63446671
bis[bis(2-ethylhexoxy)phosphoryl] benzene-1,3-dicarboxylate
CID 87200738
2-ethylhexyl 4-formylbenzoate
CID 138566584
2-ethylhexyl 3-amino-4-fluorobenzoate
CID 63446973
2-ethylhexyl 3-(dimethylamino)benzoate
CID 141093036
1-O,4-O-dibutyl 2-O-(2-ethylhexyl) benzene-1,2,4-tricarboxylate
CID 175702841

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) 5-sulfanylbenzene-1,3-dicarboxylate?
The IUPAC name of bis(2-ethylhexyl) 5-sulfanylbenzene-1,3-dicarboxylate (CID 20610367) is bis(2-ethylhexyl) 5-sulfanylbenzene-1,3-dicarboxylate.
What is the SMILES notation for bis(2-ethylhexyl) 5-sulfanylbenzene-1,3-dicarboxylate?
The canonical SMILES for bis(2-ethylhexyl) 5-sulfanylbenzene-1,3-dicarboxylate is CCCCC(CC)COC(=O)c1cc(S)cc(C(=O)OCC(CC)CCCC)c1.
What is the InChIKey of bis(2-ethylhexyl) 5-sulfanylbenzene-1,3-dicarboxylate?
The InChIKey is JKXXEUMTLSLHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4S/c1-5-9-11-18(7-3)16-27-23(25)20-13-21(15-22(29)14-20)24(26)28-17-19(8-4)12-10-6-2/h13-15,18-19,29H,5-12,16-17H2,1-4H3.
What are the key properties of bis(2-ethylhexyl) 5-sulfanylbenzene-1,3-dicarboxylate?
bis(2-ethylhexyl) 5-sulfanylbenzene-1,3-dicarboxylate has a molecular weight of 422.63 g/mol, XLogP of 6.72, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) 5-sulfanylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 20610367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).