2-butan-2-ylsulfanyl-2-methylpentanoic acid

C10H20O2S — CID 114987883

IUPAC2-butan-2-ylsulfanyl-2-methylpentanoic acid
SMILESCCCC(C)(SC(C)CC)C(=O)O
InChIInChI=1S/C10H20O2S/c1-5-7-10(4,9(11)12)13-8(3)6-2/h8H,5-7H2,1-4H3,(H,11,12)
InChIKeyZZXCIUGYBLLOQP-UHFFFAOYSA-N
MW204.33 g/mol
LogP3.16
Rot. Bonds6

About 2-butan-2-ylsulfanyl-2-methylpentanoic acid

2-butan-2-ylsulfanyl-2-methylpentanoic acid (PubChem CID 114987883) has the molecular formula C10H20O2S and a molecular weight of 204.33 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-2-methylpentanoic acid.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-2-methylpentanoic acid
PubChem CID114987883
Molecular FormulaC10H20O2S
Molecular Weight204.33 g/mol
Exact Mass204.12
IUPAC Name2-butan-2-ylsulfanyl-2-methylpentanoic acid
SMILESCCCC(C)(SC(C)CC)C(=O)O
InChIInChI=1S/C10H20O2S/c1-5-7-10(4,9(11)12)13-8(3)6-2/h8H,5-7H2,1-4H3,(H,11,12)
InChIKeyZZXCIUGYBLLOQP-UHFFFAOYSA-N
XLogP3.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.33
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-carboxyethylsulfanyl)-2-methyldecanoic acid
CID 146442858
2-(1-carboxyethylsulfanyl)-2-methylicosanoic acid
CID 22364556
(2R)-2-(3,5-ditert-butylphenyl)sulfanyl-2-methylpentanoic acid
CID 129395251
ethyl 2-[(2R)-butan-2-yl]sulfanyl-2-methylpropanoate
CID 59267905
2-tert-butyl-3-methyl-2-propylbutanedioic acid
CID 88879853
2-methyl-2-(2-methylbutanoylamino)pentanoic acid
CID 43618557
2-(2-carboxynonan-2-ylsulfanyl)-2-methylnonanoic acid
CID 21499316
2-ethylsulfanyl-2-methylhexanoic acid
CID 167523833
2-(2-carboxyicosan-2-ylsulfanyl)-2-methylicosanoic acid;2-(2-carboxytetradecan-2-ylsulfanyl)-2-methyltetradecanoic acid
CID 121452127
2-(2-carboxydodecan-2-ylsulfanyl)-2-methyldodecanoic acid
CID 22633720
magnesium;hydride;2,2,3-trimethylpentanoic acid
CID 175225022
2-methyl-2-(3-methylbutylamino)pentanoic acid
CID 43619536

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-2-methylpentanoic acid?
The IUPAC name of 2-butan-2-ylsulfanyl-2-methylpentanoic acid (CID 114987883) is 2-butan-2-ylsulfanyl-2-methylpentanoic acid.
What is the SMILES notation for 2-butan-2-ylsulfanyl-2-methylpentanoic acid?
The canonical SMILES for 2-butan-2-ylsulfanyl-2-methylpentanoic acid is CCCC(C)(SC(C)CC)C(=O)O.
What is the InChIKey of 2-butan-2-ylsulfanyl-2-methylpentanoic acid?
The InChIKey is ZZXCIUGYBLLOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S/c1-5-7-10(4,9(11)12)13-8(3)6-2/h8H,5-7H2,1-4H3,(H,11,12).
What are the key properties of 2-butan-2-ylsulfanyl-2-methylpentanoic acid?
2-butan-2-ylsulfanyl-2-methylpentanoic acid has a molecular weight of 204.33 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-2-methylpentanoic acid is sourced from PubChem (CID 114987883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).