3-(3-hydroperoxy-2,2-dimethylpropyl)sulfanylcarbothioylsulfanyl-2,2-dimethylpropanoic acid;methane

C13H28O4S3 — CID 159071164

IUPAC3-(3-hydroperoxy-2,2-dimethylpropyl)sulfanylcarbothioylsulfanyl-2,2-dimethylpropanoic acid;methane
SMILESC.C.CC(C)(COO)CSC(=S)SCC(C)(C)C(=O)O
InChIInChI=1S/C11H20O4S3.2CH4/c1-10(2,5-15-14)6-17-9(16)18-7-11(3,4)8(12)13;;/h14H,5-7H2,1-4H3,(H,12,13);2*1H4
InChIKeyJZQXGTHLXSJTGJ-UHFFFAOYSA-N
MW344.56 g/mol
LogP4.64
Rot. Bonds7

About 3-(3-hydroperoxy-2,2-dimethylpropyl)sulfanylcarbothioylsulfanyl-2,2-dimethylpropanoic acid;methane

3-(3-hydroperoxy-2,2-dimethylpropyl)sulfanylcarbothioylsulfanyl-2,2-dimethylpropanoic acid;methane (PubChem CID 159071164) has the molecular formula C13H28O4S3 and a molecular weight of 344.56 g/mol. Its IUPAC name is 3-(3-hydroperoxy-2,2-dimethylpropyl)sulfanylcarbothioylsulfanyl-2,2-dimethylpropanoic acid;methane.

Molecular Properties

Compound Name3-(3-hydroperoxy-2,2-dimethylpropyl)sulfanylcarbothioylsulfanyl-2,2-dimethylpropanoic acid;methane
PubChem CID159071164
Molecular FormulaC13H28O4S3
Molecular Weight344.56 g/mol
Exact Mass344.11
IUPAC Name3-(3-hydroperoxy-2,2-dimethylpropyl)sulfanylcarbothioylsulfanyl-2,2-dimethylpropanoic acid;methane
SMILESC.C.CC(C)(COO)CSC(=S)SCC(C)(C)C(=O)O
InChIInChI=1S/C11H20O4S3.2CH4/c1-10(2,5-15-14)6-17-9(16)18-7-11(3,4)8(12)13;;/h14H,5-7H2,1-4H3,(H,12,13);2*1H4
InChIKeyJZQXGTHLXSJTGJ-UHFFFAOYSA-N
XLogP4.64
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.56
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroperoxy-2,2-dimethylpropyl)sulfanylcarbothioylsulfanyl-2,2-dimethylpropanoic acid;methane?
The IUPAC name of 3-(3-hydroperoxy-2,2-dimethylpropyl)sulfanylcarbothioylsulfanyl-2,2-dimethylpropanoic acid;methane (CID 159071164) is 3-(3-hydroperoxy-2,2-dimethylpropyl)sulfanylcarbothioylsulfanyl-2,2-dimethylpropanoic acid;methane.
What is the SMILES notation for 3-(3-hydroperoxy-2,2-dimethylpropyl)sulfanylcarbothioylsulfanyl-2,2-dimethylpropanoic acid;methane?
The canonical SMILES for 3-(3-hydroperoxy-2,2-dimethylpropyl)sulfanylcarbothioylsulfanyl-2,2-dimethylpropanoic acid;methane is C.C.CC(C)(COO)CSC(=S)SCC(C)(C)C(=O)O.
What is the InChIKey of 3-(3-hydroperoxy-2,2-dimethylpropyl)sulfanylcarbothioylsulfanyl-2,2-dimethylpropanoic acid;methane?
The InChIKey is JZQXGTHLXSJTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S3.2CH4/c1-10(2,5-15-14)6-17-9(16)18-7-11(3,4)8(12)13;;/h14H,5-7H2,1-4H3,(H,12,13);2*1H4.
What are the key properties of 3-(3-hydroperoxy-2,2-dimethylpropyl)sulfanylcarbothioylsulfanyl-2,2-dimethylpropanoic acid;methane?
3-(3-hydroperoxy-2,2-dimethylpropyl)sulfanylcarbothioylsulfanyl-2,2-dimethylpropanoic acid;methane has a molecular weight of 344.56 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroperoxy-2,2-dimethylpropyl)sulfanylcarbothioylsulfanyl-2,2-dimethylpropanoic acid;methane is sourced from PubChem (CID 159071164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).