(2S)-6-acetylsulfanyl-2-methylhexanoic acid

C9H16O3S — CID 90338514

IUPAC(2S)-6-acetylsulfanyl-2-methylhexanoic acid
SMILESCC(=O)SCCCC[C@H](C)C(=O)O
InChIInChI=1S/C9H16O3S/c1-7(9(11)12)5-3-4-6-13-8(2)10/h7H,3-6H2,1-2H3,(H,11,12)/t7-/m0/s1
InChIKeySJMHQTDHXRNGEO-ZETCQYMHSA-N
MW204.29 g/mol
LogP2.16
Rot. Bonds6

About (2S)-6-acetylsulfanyl-2-methylhexanoic acid

(2S)-6-acetylsulfanyl-2-methylhexanoic acid (PubChem CID 90338514) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is (2S)-6-acetylsulfanyl-2-methylhexanoic acid.

Molecular Properties

Compound Name(2S)-6-acetylsulfanyl-2-methylhexanoic acid
PubChem CID90338514
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name(2S)-6-acetylsulfanyl-2-methylhexanoic acid
SMILESCC(=O)SCCCC[C@H](C)C(=O)O
InChIInChI=1S/C9H16O3S/c1-7(9(11)12)5-3-4-6-13-8(2)10/h7H,3-6H2,1-2H3,(H,11,12)/t7-/m0/s1
InChIKeySJMHQTDHXRNGEO-ZETCQYMHSA-N
XLogP2.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-acetylsulfanyl-2-methylhexanoic acid?
The IUPAC name of (2S)-6-acetylsulfanyl-2-methylhexanoic acid (CID 90338514) is (2S)-6-acetylsulfanyl-2-methylhexanoic acid.
What is the SMILES notation for (2S)-6-acetylsulfanyl-2-methylhexanoic acid?
The canonical SMILES for (2S)-6-acetylsulfanyl-2-methylhexanoic acid is CC(=O)SCCCC[C@H](C)C(=O)O.
What is the InChIKey of (2S)-6-acetylsulfanyl-2-methylhexanoic acid?
The InChIKey is SJMHQTDHXRNGEO-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16O3S/c1-7(9(11)12)5-3-4-6-13-8(2)10/h7H,3-6H2,1-2H3,(H,11,12)/t7-/m0/s1.
What are the key properties of (2S)-6-acetylsulfanyl-2-methylhexanoic acid?
(2S)-6-acetylsulfanyl-2-methylhexanoic acid has a molecular weight of 204.29 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-acetylsulfanyl-2-methylhexanoic acid is sourced from PubChem (CID 90338514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).