(2S,5R)-2,5-bis(3-ethylsulfanylpropyl)hexanedioic acid

C16H30O4S2 — CID 92532678

IUPAC(2S,5R)-2,5-bis(3-ethylsulfanylpropyl)hexanedioic acid
SMILESCCSCCC[C@H](CC[C@H](CCCSCC)C(=O)O)C(=O)O
InChIInChI=1S/C16H30O4S2/c1-3-21-11-5-7-13(15(17)18)9-10-14(16(19)20)8-6-12-22-4-2/h13-14H,3-12H2,1-2H3,(H,17,18)(H,19,20)/t13-,14+
InChIKeyXKHASJBJOUTTIS-OKILXGFUSA-N
MW350.55 g/mol
LogP4.23
Rot. Bonds15

About (2S,5R)-2,5-bis(3-ethylsulfanylpropyl)hexanedioic acid

(2S,5R)-2,5-bis(3-ethylsulfanylpropyl)hexanedioic acid (PubChem CID 92532678) has the molecular formula C16H30O4S2 and a molecular weight of 350.55 g/mol. Its IUPAC name is (2S,5R)-2,5-bis(3-ethylsulfanylpropyl)hexanedioic acid.

Molecular Properties

Compound Name(2S,5R)-2,5-bis(3-ethylsulfanylpropyl)hexanedioic acid
PubChem CID92532678
Molecular FormulaC16H30O4S2
Molecular Weight350.55 g/mol
Exact Mass350.16
IUPAC Name(2S,5R)-2,5-bis(3-ethylsulfanylpropyl)hexanedioic acid
SMILESCCSCCC[C@H](CC[C@H](CCCSCC)C(=O)O)C(=O)O
InChIInChI=1S/C16H30O4S2/c1-3-21-11-5-7-13(15(17)18)9-10-14(16(19)20)8-6-12-22-4-2/h13-14H,3-12H2,1-2H3,(H,17,18)(H,19,20)/t13-,14+
InChIKeyXKHASJBJOUTTIS-OKILXGFUSA-N
XLogP4.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.55
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-ethylsulfanyl-2-hydroxypentanoic acid
CID 87148073
6-ethylsulfanyl-3-(2-hydroxyethyl)hexan-2-one
CID 103343956
2-(2-ethylsulfanylethyl)propanedioic acid
CID 87754532
CID 87702087
CID 87702087
5-ethylsulfanyl-2-hydroxypentanamide
CID 141016967
2-hydroxy-5-propylsulfanylpentanoic acid
CID 88537858
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-nonylpentadecanoic acid
CID 139605044
2-hexylpentacosanoic acid
CID 158257677
azane;2,7-dibutyloctanedioic acid
CID 174821009
2-dodecyloctacosanoic acid
CID 90897371

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2,5-bis(3-ethylsulfanylpropyl)hexanedioic acid?
The IUPAC name of (2S,5R)-2,5-bis(3-ethylsulfanylpropyl)hexanedioic acid (CID 92532678) is (2S,5R)-2,5-bis(3-ethylsulfanylpropyl)hexanedioic acid.
What is the SMILES notation for (2S,5R)-2,5-bis(3-ethylsulfanylpropyl)hexanedioic acid?
The canonical SMILES for (2S,5R)-2,5-bis(3-ethylsulfanylpropyl)hexanedioic acid is CCSCCC[C@H](CC[C@H](CCCSCC)C(=O)O)C(=O)O.
What is the InChIKey of (2S,5R)-2,5-bis(3-ethylsulfanylpropyl)hexanedioic acid?
The InChIKey is XKHASJBJOUTTIS-OKILXGFUSA-N. The full InChI is InChI=1S/C16H30O4S2/c1-3-21-11-5-7-13(15(17)18)9-10-14(16(19)20)8-6-12-22-4-2/h13-14H,3-12H2,1-2H3,(H,17,18)(H,19,20)/t13-,14+.
What are the key properties of (2S,5R)-2,5-bis(3-ethylsulfanylpropyl)hexanedioic acid?
(2S,5R)-2,5-bis(3-ethylsulfanylpropyl)hexanedioic acid has a molecular weight of 350.55 g/mol, XLogP of 4.23, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2,5-bis(3-ethylsulfanylpropyl)hexanedioic acid is sourced from PubChem (CID 92532678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).