3-acetylsulfanyl-5-methylhexanoic acid

C9H16O3S — CID 10013165

IUPAC3-acetylsulfanyl-5-methylhexanoic acid
SMILESCC(=O)SC(CC(=O)O)CC(C)C
InChIInChI=1S/C9H16O3S/c1-6(2)4-8(5-9(11)12)13-7(3)10/h6,8H,4-5H2,1-3H3,(H,11,12)
InChIKeyNCQBAXHLKYOPEJ-UHFFFAOYSA-N
MW204.29 g/mol
LogP2.16
Rot. Bonds5

About 3-acetylsulfanyl-5-methylhexanoic acid

3-acetylsulfanyl-5-methylhexanoic acid (PubChem CID 10013165) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 3-acetylsulfanyl-5-methylhexanoic acid.

Molecular Properties

Compound Name3-acetylsulfanyl-5-methylhexanoic acid
PubChem CID10013165
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name3-acetylsulfanyl-5-methylhexanoic acid
SMILESCC(=O)SC(CC(=O)O)CC(C)C
InChIInChI=1S/C9H16O3S/c1-6(2)4-8(5-9(11)12)13-7(3)10/h6,8H,4-5H2,1-3H3,(H,11,12)
InChIKeyNCQBAXHLKYOPEJ-UHFFFAOYSA-N
XLogP2.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Acetylthiohexanoic acid
CID 4604910
2-(Thian-3-yl)acetic acid
CID 82415531
2-(Acetylsulfanyl)-4-methylpentanoic acid
CID 14505483
4,6-Bis(methylthio)hexanoic acid
CID 57516541
2-(4-Fluoropentylsulfanyl)-4-methylpentanoic acid
CID 87339766
2-(4,4-Difluorohexylsulfanyl)-4-methylpentanoic acid
CID 87339794
2-(6-Fluoroheptylsulfanyl)-4-methylpentanoic acid
CID 87340186
2-(5,5-Difluorohexylsulfanyl)-4-methylpentanoic acid
CID 87340222
2-(5-Fluorohexylsulfanyl)hexanoic acid
CID 87340238
2-(3-Fluoropropylsulfanyl)hexanoic acid
CID 87340482
2-(4-Fluoroheptylsulfanyl)-4-methylpentanoic acid
CID 87340519
2-(5-Fluoropentylsulfanyl)-4-methylpentanoic acid
CID 87340541

Frequently Asked Questions

What is the IUPAC name of 3-acetylsulfanyl-5-methylhexanoic acid?
The IUPAC name of 3-acetylsulfanyl-5-methylhexanoic acid (CID 10013165) is 3-acetylsulfanyl-5-methylhexanoic acid.
What is the SMILES notation for 3-acetylsulfanyl-5-methylhexanoic acid?
The canonical SMILES for 3-acetylsulfanyl-5-methylhexanoic acid is CC(=O)SC(CC(=O)O)CC(C)C.
What is the InChIKey of 3-acetylsulfanyl-5-methylhexanoic acid?
The InChIKey is NCQBAXHLKYOPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-6(2)4-8(5-9(11)12)13-7(3)10/h6,8H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 3-acetylsulfanyl-5-methylhexanoic acid?
3-acetylsulfanyl-5-methylhexanoic acid has a molecular weight of 204.29 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylsulfanyl-5-methylhexanoic acid is sourced from PubChem (CID 10013165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).