3-methyl-3-(2,4,4-trimethylpentylsulfanylcarbothioylsulfanyl)butanoic acid

C14H26O2S3 — CID 123193850

IUPAC3-methyl-3-(2,4,4-trimethylpentylsulfanylcarbothioylsulfanyl)butanoic acid
SMILESCC(CSC(=S)SC(C)(C)CC(=O)O)CC(C)(C)C
InChIInChI=1S/C14H26O2S3/c1-10(7-13(2,3)4)9-18-12(17)19-14(5,6)8-11(15)16/h10H,7-9H2,1-6H3,(H,15,16)
InChIKeyBRSOZKPAYLNZFZ-UHFFFAOYSA-N
MW322.56 g/mol
LogP5.06
Rot. Bonds6

About 3-methyl-3-(2,4,4-trimethylpentylsulfanylcarbothioylsulfanyl)butanoic acid

3-methyl-3-(2,4,4-trimethylpentylsulfanylcarbothioylsulfanyl)butanoic acid (PubChem CID 123193850) has the molecular formula C14H26O2S3 and a molecular weight of 322.56 g/mol. Its IUPAC name is 3-methyl-3-(2,4,4-trimethylpentylsulfanylcarbothioylsulfanyl)butanoic acid.

Molecular Properties

Compound Name3-methyl-3-(2,4,4-trimethylpentylsulfanylcarbothioylsulfanyl)butanoic acid
PubChem CID123193850
Molecular FormulaC14H26O2S3
Molecular Weight322.56 g/mol
Exact Mass322.11
IUPAC Name3-methyl-3-(2,4,4-trimethylpentylsulfanylcarbothioylsulfanyl)butanoic acid
SMILESCC(CSC(=S)SC(C)(C)CC(=O)O)CC(C)(C)C
InChIInChI=1S/C14H26O2S3/c1-10(7-13(2,3)4)9-18-12(17)19-14(5,6)8-11(15)16/h10H,7-9H2,1-6H3,(H,15,16)
InChIKeyBRSOZKPAYLNZFZ-UHFFFAOYSA-N
XLogP5.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.56
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-4-(2-methylbutylsulfanylcarbothioylsulfanyl)pentanoic acid
CID 118283332
3,5,5-trimethylhexanoic acid;zirconium
CID 174506676
manganese;3,5,5-trimethylhexanoic acid
CID 170844741
3-hydroxy-3-methyl-4-(3,5,5-trimethylhexanoylamino)butanoic acid
CID 66001344
2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)-N-propan-2-ylpropanamide
CID 101393638
ethane;2,2,4,6,6-pentamethylheptane
CID 142211592
acetic acid;5,7,7-trimethyloctanoic acid
CID 162192888
CID 5484103
CID 5484103
3-(3,5,5-trimethylhexylcarbamoylamino)propanoic acid
CID 122011161
3,3-dimethylbutanoic acid;yttrium
CID 59798482
bis(3,3-dimethylbutanoic acid);hydrochloride
CID 172719072
2-[2-[2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoyl]oxyethoxy]ethyl 2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoate
CID 102404772

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(2,4,4-trimethylpentylsulfanylcarbothioylsulfanyl)butanoic acid?
The IUPAC name of 3-methyl-3-(2,4,4-trimethylpentylsulfanylcarbothioylsulfanyl)butanoic acid (CID 123193850) is 3-methyl-3-(2,4,4-trimethylpentylsulfanylcarbothioylsulfanyl)butanoic acid.
What is the SMILES notation for 3-methyl-3-(2,4,4-trimethylpentylsulfanylcarbothioylsulfanyl)butanoic acid?
The canonical SMILES for 3-methyl-3-(2,4,4-trimethylpentylsulfanylcarbothioylsulfanyl)butanoic acid is CC(CSC(=S)SC(C)(C)CC(=O)O)CC(C)(C)C.
What is the InChIKey of 3-methyl-3-(2,4,4-trimethylpentylsulfanylcarbothioylsulfanyl)butanoic acid?
The InChIKey is BRSOZKPAYLNZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2S3/c1-10(7-13(2,3)4)9-18-12(17)19-14(5,6)8-11(15)16/h10H,7-9H2,1-6H3,(H,15,16).
What are the key properties of 3-methyl-3-(2,4,4-trimethylpentylsulfanylcarbothioylsulfanyl)butanoic acid?
3-methyl-3-(2,4,4-trimethylpentylsulfanylcarbothioylsulfanyl)butanoic acid has a molecular weight of 322.56 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(2,4,4-trimethylpentylsulfanylcarbothioylsulfanyl)butanoic acid is sourced from PubChem (CID 123193850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).