2-[3-[3-[dimethyl-[(trimethyl-λ4-sulfanyl)methyl]-λ4-sulfanyl]propoxy]-2-methylpropoxy]acetic acid

C15H34O4S2 — CID 130427061

IUPAC2-[3-[3-[dimethyl-[(trimethyl-λ4-sulfanyl)methyl]-λ4-sulfanyl]propoxy]-2-methylpropoxy]acetic acid
SMILESCC(COCCCS(C)(C)CS(C)(C)C)COCC(=O)O
InChIInChI=1S/C15H34O4S2/c1-14(11-19-12-15(16)17)10-18-8-7-9-21(5,6)13-20(2,3)4/h14H,7-13H2,1-6H3,(H,16,17)
InChIKeyRSNNTNMPACEJCV-UHFFFAOYSA-N
MW342.57 g/mol
LogP2.85
Rot. Bonds12

About 2-[3-[3-[dimethyl-[(trimethyl-λ4-sulfanyl)methyl]-λ4-sulfanyl]propoxy]-2-methylpropoxy]acetic acid

2-[3-[3-[dimethyl-[(trimethyl-λ4-sulfanyl)methyl]-λ4-sulfanyl]propoxy]-2-methylpropoxy]acetic acid (PubChem CID 130427061) has the molecular formula C15H34O4S2 and a molecular weight of 342.57 g/mol. Its IUPAC name is 2-[3-[3-[dimethyl-[(trimethyl-λ4-sulfanyl)methyl]-λ4-sulfanyl]propoxy]-2-methylpropoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[dimethyl-[(trimethyl-λ4-sulfanyl)methyl]-λ4-sulfanyl]propoxy]-2-methylpropoxy]acetic acid
PubChem CID130427061
Molecular FormulaC15H34O4S2
Molecular Weight342.57 g/mol
Exact Mass342.19
IUPAC Name2-[3-[3-[dimethyl-[(trimethyl-λ4-sulfanyl)methyl]-λ4-sulfanyl]propoxy]-2-methylpropoxy]acetic acid
SMILESCC(COCCCS(C)(C)CS(C)(C)C)COCC(=O)O
InChIInChI=1S/C15H34O4S2/c1-14(11-19-12-15(16)17)10-18-8-7-9-21(5,6)13-20(2,3)4/h14H,7-13H2,1-6H3,(H,16,17)
InChIKeyRSNNTNMPACEJCV-UHFFFAOYSA-N
XLogP2.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.57
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[dimethyl-[(trimethyl-λ4-sulfanyl)methyl]-λ4-sulfanyl]propoxy]propane-1-sulfonic acid
CID 130427062
2-(5-methylsulfonyloxypentoxy)acetic acid
CID 175490607
2-(3-methyl-2-propan-2-ylbutoxy)acetic acid
CID 87847477
2-(8-ethoxyoctoxy)acetic acid
CID 141124770
2-pentadecoxyacetic acid
CID 19866534
2-nonadecoxyacetic acid
CID 91373626
2-octadecoxyacetic acid
CID 4147678
9-[(2S)-5-amino-2-methyl-5-oxopentoxy]nonanoic acid
CID 167679517
2-[5-[5-(carboxymethoxy)pentylselanyl]pentoxy]acetic acid
CID 155770977
1-methoxy-8-[3-[5-(2-methoxyethoxy)pentoxy]-2-methylpropoxy]octane
CID 129036094
lithium;2-methylpropane;2-(2-methylpropoxy)acetic acid
CID 161153037
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 101104501

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[dimethyl-[(trimethyl-λ4-sulfanyl)methyl]-λ4-sulfanyl]propoxy]-2-methylpropoxy]acetic acid?
The IUPAC name of 2-[3-[3-[dimethyl-[(trimethyl-λ4-sulfanyl)methyl]-λ4-sulfanyl]propoxy]-2-methylpropoxy]acetic acid (CID 130427061) is 2-[3-[3-[dimethyl-[(trimethyl-λ4-sulfanyl)methyl]-λ4-sulfanyl]propoxy]-2-methylpropoxy]acetic acid.
What is the SMILES notation for 2-[3-[3-[dimethyl-[(trimethyl-λ4-sulfanyl)methyl]-λ4-sulfanyl]propoxy]-2-methylpropoxy]acetic acid?
The canonical SMILES for 2-[3-[3-[dimethyl-[(trimethyl-λ4-sulfanyl)methyl]-λ4-sulfanyl]propoxy]-2-methylpropoxy]acetic acid is CC(COCCCS(C)(C)CS(C)(C)C)COCC(=O)O.
What is the InChIKey of 2-[3-[3-[dimethyl-[(trimethyl-λ4-sulfanyl)methyl]-λ4-sulfanyl]propoxy]-2-methylpropoxy]acetic acid?
The InChIKey is RSNNTNMPACEJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H34O4S2/c1-14(11-19-12-15(16)17)10-18-8-7-9-21(5,6)13-20(2,3)4/h14H,7-13H2,1-6H3,(H,16,17).
What are the key properties of 2-[3-[3-[dimethyl-[(trimethyl-λ4-sulfanyl)methyl]-λ4-sulfanyl]propoxy]-2-methylpropoxy]acetic acid?
2-[3-[3-[dimethyl-[(trimethyl-λ4-sulfanyl)methyl]-λ4-sulfanyl]propoxy]-2-methylpropoxy]acetic acid has a molecular weight of 342.57 g/mol, XLogP of 2.85, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[dimethyl-[(trimethyl-λ4-sulfanyl)methyl]-λ4-sulfanyl]propoxy]-2-methylpropoxy]acetic acid is sourced from PubChem (CID 130427061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).