2-[1,3-bis(methylsulfanyl)propan-2-yloxy]acetic acid

C7H14O3S2 — CID 167993217

IUPAC2-[1,3-bis(methylsulfanyl)propan-2-yloxy]acetic acid
SMILESCSCC(CSC)OCC(=O)O
InChIInChI=1S/C7H14O3S2/c1-11-4-6(5-12-2)10-3-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
InChIKeyOPGOZLXNMUZBSY-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.18
Rot. Bonds7

About 2-[1,3-bis(methylsulfanyl)propan-2-yloxy]acetic acid

2-[1,3-bis(methylsulfanyl)propan-2-yloxy]acetic acid (PubChem CID 167993217) has the molecular formula C7H14O3S2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-[1,3-bis(methylsulfanyl)propan-2-yloxy]acetic acid.

Molecular Properties

Compound Name2-[1,3-bis(methylsulfanyl)propan-2-yloxy]acetic acid
PubChem CID167993217
Molecular FormulaC7H14O3S2
Molecular Weight210.32 g/mol
Exact Mass210.04
IUPAC Name2-[1,3-bis(methylsulfanyl)propan-2-yloxy]acetic acid
SMILESCSCC(CSC)OCC(=O)O
InChIInChI=1S/C7H14O3S2/c1-11-4-6(5-12-2)10-3-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
InChIKeyOPGOZLXNMUZBSY-UHFFFAOYSA-N
XLogP1.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-Carboxy-2-(methylthio)ethyl (2S)-3-mercapto-2-methylpropanoic acid
CID 132282
2-(Acetyloxy)-4-(methylsulfanyl)butanoic acid
CID 3074728
2-Methoxy-4-(methylsulfanyl)butanoic acid
CID 71376312
2-Methoxy-3-(methylsulfanyl)propanoic acid
CID 86664688
2-Ethylsulfanylcarbothioyloxyacetic acid
CID 13360792
2-[2,3-Bis(acetylsulfanyl)propoxy]acetic acid
CID 474221
(r)-3-Di-methylsulfonio-2-methoxypropanoate
CID 23427956
Sulfonic acid, dimethyl methoxy butyrate
CID 4032851
3-Dimethylsulfonio-2-methoxypropanoate
CID 20847636
(R)-2-Acetoxy-4-(methylthio)butyric Acid
CID 10954386
2-(3-Acetylsulfanylpropanoyloxy)acetic acid
CID 13687297
Methyl 2-hydroxy-3-(methylsulfanyl)propanoate
CID 15720793

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-bis(methylsulfanyl)propan-2-yloxy]acetic acid?
The IUPAC name of 2-[1,3-bis(methylsulfanyl)propan-2-yloxy]acetic acid (CID 167993217) is 2-[1,3-bis(methylsulfanyl)propan-2-yloxy]acetic acid.
What is the SMILES notation for 2-[1,3-bis(methylsulfanyl)propan-2-yloxy]acetic acid?
The canonical SMILES for 2-[1,3-bis(methylsulfanyl)propan-2-yloxy]acetic acid is CSCC(CSC)OCC(=O)O.
What is the InChIKey of 2-[1,3-bis(methylsulfanyl)propan-2-yloxy]acetic acid?
The InChIKey is OPGOZLXNMUZBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S2/c1-11-4-6(5-12-2)10-3-7(8)9/h6H,3-5H2,1-2H3,(H,8,9).
What are the key properties of 2-[1,3-bis(methylsulfanyl)propan-2-yloxy]acetic acid?
2-[1,3-bis(methylsulfanyl)propan-2-yloxy]acetic acid has a molecular weight of 210.32 g/mol, XLogP of 1.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-bis(methylsulfanyl)propan-2-yloxy]acetic acid is sourced from PubChem (CID 167993217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).