2-dodecylsulfanyl-2-hydroxybutanedioic acid

C16H30O5S — CID 18762310

IUPAC2-dodecylsulfanyl-2-hydroxybutanedioic acid
SMILESCCCCCCCCCCCCSC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H30O5S/c1-2-3-4-5-6-7-8-9-10-11-12-22-16(21,15(19)20)13-14(17)18/h21H,2-13H2,1H3,(H,17,18)(H,19,20)
InChIKeyZMJNXHQPYCJACN-UHFFFAOYSA-N
MW334.48 g/mol
LogP3.89
Rot. Bonds15

About 2-dodecylsulfanyl-2-hydroxybutanedioic acid

2-dodecylsulfanyl-2-hydroxybutanedioic acid (PubChem CID 18762310) has the molecular formula C16H30O5S and a molecular weight of 334.48 g/mol. Its IUPAC name is 2-dodecylsulfanyl-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-dodecylsulfanyl-2-hydroxybutanedioic acid
PubChem CID18762310
Molecular FormulaC16H30O5S
Molecular Weight334.48 g/mol
Exact Mass334.18
IUPAC Name2-dodecylsulfanyl-2-hydroxybutanedioic acid
SMILESCCCCCCCCCCCCSC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H30O5S/c1-2-3-4-5-6-7-8-9-10-11-12-22-16(21,15(19)20)13-14(17)18/h21H,2-13H2,1H3,(H,17,18)(H,19,20)
InChIKeyZMJNXHQPYCJACN-UHFFFAOYSA-N
XLogP3.89
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-bis(tridecylsulfanyl)butanedioic acid
CID 174678683
2,2-bis(hexylsulfanyl)propanoic acid
CID 88835142
2,2-bis(octadecylsulfanyl)propanoic acid
CID 54562092
2-dodecylsulfanyl-2-octadecylsulfanylpropanoic acid;propanoic acid
CID 87127660
2,2-bis(pentadecylsulfanyl)butanoic acid
CID 139534847
2-hydroxy-2-icosylbutanedioic acid
CID 18762279
2-(6-octylsulfanylhexylsulfanyl)acetic acid
CID 102095686
2-(1-carboxy-1-hydroxyicosyl)sulfanyl-2-hydroxyhenicosanoic acid
CID 150152845
2-hydroxypropane-1,2,3-tricarboxylic acid;octane;zinc
CID 175369436
2-hydroxypropane-1,2,3-tricarboxylic acid;octanoic acid
CID 161458349
propanoic acid;2,2,3,3-tetrakis(dodecylsulfanyl)propanoic acid
CID 175049818
6-octadecylsulfanylhexanoic acid
CID 21260175

Frequently Asked Questions

What is the IUPAC name of 2-dodecylsulfanyl-2-hydroxybutanedioic acid?
The IUPAC name of 2-dodecylsulfanyl-2-hydroxybutanedioic acid (CID 18762310) is 2-dodecylsulfanyl-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-dodecylsulfanyl-2-hydroxybutanedioic acid?
The canonical SMILES for 2-dodecylsulfanyl-2-hydroxybutanedioic acid is CCCCCCCCCCCCSC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-dodecylsulfanyl-2-hydroxybutanedioic acid?
The InChIKey is ZMJNXHQPYCJACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O5S/c1-2-3-4-5-6-7-8-9-10-11-12-22-16(21,15(19)20)13-14(17)18/h21H,2-13H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-dodecylsulfanyl-2-hydroxybutanedioic acid?
2-dodecylsulfanyl-2-hydroxybutanedioic acid has a molecular weight of 334.48 g/mol, XLogP of 3.89, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylsulfanyl-2-hydroxybutanedioic acid is sourced from PubChem (CID 18762310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).