2-[2-(carboxymethylsulfanyl)-4-methylpentan-2-yl]sulfanylacetic acid

C10H18O4S2 — CID 2796613

IUPAC2-[2-(carboxymethylsulfanyl)-4-methylpentan-2-yl]sulfanylacetic acid
SMILESCC(C)CC(C)(SCC(=O)O)SCC(=O)O
InChIInChI=1S/C10H18O4S2/c1-7(2)4-10(3,15-5-8(11)12)16-6-9(13)14/h7H,4-6H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyJQAVTQJLNGYHBY-UHFFFAOYSA-N
MW266.38 g/mol
LogP2.38
Rot. Bonds8

About 2-[2-(carboxymethylsulfanyl)-4-methylpentan-2-yl]sulfanylacetic acid

2-[2-(carboxymethylsulfanyl)-4-methylpentan-2-yl]sulfanylacetic acid (PubChem CID 2796613) has the molecular formula C10H18O4S2 and a molecular weight of 266.38 g/mol. Its IUPAC name is 2-[2-(carboxymethylsulfanyl)-4-methylpentan-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(carboxymethylsulfanyl)-4-methylpentan-2-yl]sulfanylacetic acid
PubChem CID2796613
Molecular FormulaC10H18O4S2
Molecular Weight266.38 g/mol
Exact Mass266.06
IUPAC Name2-[2-(carboxymethylsulfanyl)-4-methylpentan-2-yl]sulfanylacetic acid
SMILESCC(C)CC(C)(SCC(=O)O)SCC(=O)O
InChIInChI=1S/C10H18O4S2/c1-7(2)4-10(3,15-5-8(11)12)16-6-9(13)14/h7H,4-6H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyJQAVTQJLNGYHBY-UHFFFAOYSA-N
XLogP2.38
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1,1-bis(carboxymethylsulfanyl)-3-hydroxy-2-methylbutyl]sulfanylacetic acid
CID 88509977
acetic acid;2,2,4-trimethylpentane;hydrate
CID 159555520
2-(2-hydroxyethylsulfanyl)-2,4-dimethylpentanoic acid
CID 114989364
4-hydroxy-4,6-dimethylheptanoic acid
CID 66324059
2-tert-butylsulfanyl-4-methyl-2-(2-methylpropyl)pentanoic acid
CID 57248485
2,3-ditert-butyl-2,3-bis(2-methylpropyl)butanedioic acid
CID 118610937
3-hydroxy-2,3,5-trimethylhexanoic acid
CID 62399218
3,3,5-trimethylhexan-2-one
CID 2776079
3-(2,4-dimethylpentan-2-yloxy)-3-oxopropanoic acid
CID 162355559
2-(aminomethyl)-2,4-dimethylpentanoic acid
CID 106487145
(4R)-4-hydroxy-2,4,6-trimethylheptanoic acid
CID 122394912
2,4-dimethyl-2-(trifluoromethyl)pentanoic acid
CID 83831473

Frequently Asked Questions

What is the IUPAC name of 2-[2-(carboxymethylsulfanyl)-4-methylpentan-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[2-(carboxymethylsulfanyl)-4-methylpentan-2-yl]sulfanylacetic acid (CID 2796613) is 2-[2-(carboxymethylsulfanyl)-4-methylpentan-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(carboxymethylsulfanyl)-4-methylpentan-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(carboxymethylsulfanyl)-4-methylpentan-2-yl]sulfanylacetic acid is CC(C)CC(C)(SCC(=O)O)SCC(=O)O.
What is the InChIKey of 2-[2-(carboxymethylsulfanyl)-4-methylpentan-2-yl]sulfanylacetic acid?
The InChIKey is JQAVTQJLNGYHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S2/c1-7(2)4-10(3,15-5-8(11)12)16-6-9(13)14/h7H,4-6H2,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 2-[2-(carboxymethylsulfanyl)-4-methylpentan-2-yl]sulfanylacetic acid?
2-[2-(carboxymethylsulfanyl)-4-methylpentan-2-yl]sulfanylacetic acid has a molecular weight of 266.38 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(carboxymethylsulfanyl)-4-methylpentan-2-yl]sulfanylacetic acid is sourced from PubChem (CID 2796613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).