2-butan-2-ylsulfanylhexanoic acid

C10H20O2S — CID 20975706

IUPAC2-butan-2-ylsulfanylhexanoic acid
SMILESCCCCC(SC(C)CC)C(=O)O
InChIInChI=1S/C10H20O2S/c1-4-6-7-9(10(11)12)13-8(3)5-2/h8-9H,4-7H2,1-3H3,(H,11,12)
InChIKeyRJQLOCFNNFKTDK-UHFFFAOYSA-N
MW204.33 g/mol
LogP3.16
Rot. Bonds7

About 2-butan-2-ylsulfanylhexanoic acid

2-butan-2-ylsulfanylhexanoic acid (PubChem CID 20975706) has the molecular formula C10H20O2S and a molecular weight of 204.33 g/mol. Its IUPAC name is 2-butan-2-ylsulfanylhexanoic acid.

Molecular Properties

Compound Name2-butan-2-ylsulfanylhexanoic acid
PubChem CID20975706
Molecular FormulaC10H20O2S
Molecular Weight204.33 g/mol
Exact Mass204.12
IUPAC Name2-butan-2-ylsulfanylhexanoic acid
SMILESCCCCC(SC(C)CC)C(=O)O
InChIInChI=1S/C10H20O2S/c1-4-6-7-9(10(11)12)13-8(3)5-2/h8-9H,4-7H2,1-3H3,(H,11,12)
InChIKeyRJQLOCFNNFKTDK-UHFFFAOYSA-N
XLogP3.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
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-dodecylsulfanylhexanoic acid
CID 89266983
2-hexadecylsulfanylhexanoic acid
CID 58722589
2-butylpropanedioic acid;dihydrochloride
CID 87134690
2-acetylsulfanylhexadecanoic acid
CID 118540049
2-pentan-2-ylsulfanylbutanedioic acid
CID 88958866
2-acetylsulfanyloctanoic acid
CID 87865763
ethyl 2-butan-2-ylsulfanylpentanoate
CID 83038270
calcium;hydride;2-methylhexanoic acid
CID 173227921
2-(4-methoxy-4-oxobutan-2-yl)sulfanylpentanoic acid
CID 83037924
3-ethylsulfanylheptan-2-one
CID 15473446
hexan-2-ylsulfanylformic acid
CID 139771478
2-(disulfanyl)undecanoic acid
CID 141134251

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanylhexanoic acid?
The IUPAC name of 2-butan-2-ylsulfanylhexanoic acid (CID 20975706) is 2-butan-2-ylsulfanylhexanoic acid.
What is the SMILES notation for 2-butan-2-ylsulfanylhexanoic acid?
The canonical SMILES for 2-butan-2-ylsulfanylhexanoic acid is CCCCC(SC(C)CC)C(=O)O.
What is the InChIKey of 2-butan-2-ylsulfanylhexanoic acid?
The InChIKey is RJQLOCFNNFKTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S/c1-4-6-7-9(10(11)12)13-8(3)5-2/h8-9H,4-7H2,1-3H3,(H,11,12).
What are the key properties of 2-butan-2-ylsulfanylhexanoic acid?
2-butan-2-ylsulfanylhexanoic acid has a molecular weight of 204.33 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanylhexanoic acid is sourced from PubChem (CID 20975706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).