4-tert-butylsulfanyl-4-methylpentanoic acid

C10H20O2S — CID 155618641

IUPAC4-tert-butylsulfanyl-4-methylpentanoic acid
SMILESCC(C)(C)SC(C)(C)CCC(=O)O
InChIInChI=1S/C10H20O2S/c1-9(2,3)13-10(4,5)7-6-8(11)12/h6-7H2,1-5H3,(H,11,12)
InChIKeyDIMXHNNZSOFZQX-UHFFFAOYSA-N
MW204.33 g/mol
LogP3.16
Rot. Bonds4

About 4-tert-butylsulfanyl-4-methylpentanoic acid

4-tert-butylsulfanyl-4-methylpentanoic acid (PubChem CID 155618641) has the molecular formula C10H20O2S and a molecular weight of 204.33 g/mol. Its IUPAC name is 4-tert-butylsulfanyl-4-methylpentanoic acid.

Molecular Properties

Compound Name4-tert-butylsulfanyl-4-methylpentanoic acid
PubChem CID155618641
Molecular FormulaC10H20O2S
Molecular Weight204.33 g/mol
Exact Mass204.12
IUPAC Name4-tert-butylsulfanyl-4-methylpentanoic acid
SMILESCC(C)(C)SC(C)(C)CCC(=O)O
InChIInChI=1S/C10H20O2S/c1-9(2,3)13-10(4,5)7-6-8(11)12/h6-7H2,1-5H3,(H,11,12)
InChIKeyDIMXHNNZSOFZQX-UHFFFAOYSA-N
XLogP3.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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

(2S)-2-hydroxy-2-methylpentanedioic acid
CID 87384550
4-(3-amino-2,2-dimethylpropyl)sulfanyl-4-methylpentanoic acid
CID 155297539
4-amino-4-methylpentanoic acid
CID 158438218
1-methylpropane-1,1,3-tricarboxylic acid
CID 3451460
4,4-dimethylhexanoic acid
CID 12563914
5,5,5-trifluoro-4,4-dimethylpentanoic acid
CID 129074963
4,5-dihydroxy-4-methylpentanoic acid
CID 55303456
4-methyl-4-propylheptanoic acid
CID 155199633
4,4-dihydroxyheptanedioic acid
CID 87892288
4,4-dimethyl-6-oxoheptanoic acid
CID 15559932
5-amino-4-methyl-4-sulfanylpentanoic acid
CID 21447959
5-hydroxy-4,4-dimethylhexanoic acid
CID 19354060

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfanyl-4-methylpentanoic acid?
The IUPAC name of 4-tert-butylsulfanyl-4-methylpentanoic acid (CID 155618641) is 4-tert-butylsulfanyl-4-methylpentanoic acid.
What is the SMILES notation for 4-tert-butylsulfanyl-4-methylpentanoic acid?
The canonical SMILES for 4-tert-butylsulfanyl-4-methylpentanoic acid is CC(C)(C)SC(C)(C)CCC(=O)O.
What is the InChIKey of 4-tert-butylsulfanyl-4-methylpentanoic acid?
The InChIKey is DIMXHNNZSOFZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S/c1-9(2,3)13-10(4,5)7-6-8(11)12/h6-7H2,1-5H3,(H,11,12).
What are the key properties of 4-tert-butylsulfanyl-4-methylpentanoic acid?
4-tert-butylsulfanyl-4-methylpentanoic acid has a molecular weight of 204.33 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfanyl-4-methylpentanoic acid is sourced from PubChem (CID 155618641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).