1,2-dicarboxyethyl-bis(2-ethylhexyl)sulfanium

C20H39O4S+ — CID 172726244

IUPAC1,2-dicarboxyethyl-bis(2-ethylhexyl)sulfanium
SMILESCCCCC(CC)C[S+](CC(CC)CCCC)C(CC(=O)O)C(=O)O
InChIInChI=1S/C20H38O4S/c1-5-9-11-16(7-3)14-25(15-17(8-4)12-10-6-2)18(20(23)24)13-19(21)22/h16-18H,5-15H2,1-4H3,(H-,21,22,23,24)/p+1
InChIKeyHENAMUVRYPKKFE-UHFFFAOYSA-O
MW375.60 g/mol
LogP4.97
Rot. Bonds16

About 1,2-dicarboxyethyl-bis(2-ethylhexyl)sulfanium

1,2-dicarboxyethyl-bis(2-ethylhexyl)sulfanium (PubChem CID 172726244) has the molecular formula C20H39O4S+ and a molecular weight of 375.60 g/mol. Its IUPAC name is 1,2-dicarboxyethyl-bis(2-ethylhexyl)sulfanium.

Molecular Properties

Compound Name1,2-dicarboxyethyl-bis(2-ethylhexyl)sulfanium
PubChem CID172726244
Molecular FormulaC20H39O4S+
Molecular Weight375.60 g/mol
Exact Mass375.26
IUPAC Name1,2-dicarboxyethyl-bis(2-ethylhexyl)sulfanium
SMILESCCCCC(CC)C[S+](CC(CC)CCCC)C(CC(=O)O)C(=O)O
InChIInChI=1S/C20H38O4S/c1-5-9-11-16(7-3)14-25(15-17(8-4)12-10-6-2)18(20(23)24)13-19(21)22/h16-18H,5-15H2,1-4H3,(H-,21,22,23,24)/p+1
InChIKeyHENAMUVRYPKKFE-UHFFFAOYSA-O
XLogP4.97
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.60
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethyloctanoic acid;neodymium
CID 174650378
bis(3-ethyloctanoic acid);nickel
CID 176656697
3-ethylhexadecanoic acid
CID 14298660
2-(9-ethyltetradecyl)butanedioic acid
CID 174907381
tributyl(carboxymethyl)phosphanium;hydrochloride
CID 87779051
2-(6-ethylpentadecyl)propanedioic acid
CID 87568390
(2S)-2-(3-ethylheptanoylamino)propanoic acid
CID 119238553
3-heptylpentanedioic acid
CID 14574131
3-tetradecyloctadecanoic acid
CID 18954670
3-ethylheptanoic acid;1H-imidazole
CID 175118598
3-ethylheptaneperoxoic acid
CID 54542102
butanedioic acid;2-ethylhexan-1-ol
CID 159770263

Frequently Asked Questions

What is the IUPAC name of 1,2-dicarboxyethyl-bis(2-ethylhexyl)sulfanium?
The IUPAC name of 1,2-dicarboxyethyl-bis(2-ethylhexyl)sulfanium (CID 172726244) is 1,2-dicarboxyethyl-bis(2-ethylhexyl)sulfanium.
What is the SMILES notation for 1,2-dicarboxyethyl-bis(2-ethylhexyl)sulfanium?
The canonical SMILES for 1,2-dicarboxyethyl-bis(2-ethylhexyl)sulfanium is CCCCC(CC)C[S+](CC(CC)CCCC)C(CC(=O)O)C(=O)O.
What is the InChIKey of 1,2-dicarboxyethyl-bis(2-ethylhexyl)sulfanium?
The InChIKey is HENAMUVRYPKKFE-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H38O4S/c1-5-9-11-16(7-3)14-25(15-17(8-4)12-10-6-2)18(20(23)24)13-19(21)22/h16-18H,5-15H2,1-4H3,(H-,21,22,23,24)/p+1.
What are the key properties of 1,2-dicarboxyethyl-bis(2-ethylhexyl)sulfanium?
1,2-dicarboxyethyl-bis(2-ethylhexyl)sulfanium has a molecular weight of 375.60 g/mol, XLogP of 4.97, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dicarboxyethyl-bis(2-ethylhexyl)sulfanium is sourced from PubChem (CID 172726244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).