(4S)-4-tert-butylsulfanylcarbonyl-5-methylhexanoic acid

C12H22O3S — CID 132521497

IUPAC(4S)-4-tert-butylsulfanylcarbonyl-5-methylhexanoic acid
SMILESCC(C)[C@H](CCC(=O)O)C(=O)SC(C)(C)C
InChIInChI=1S/C12H22O3S/c1-8(2)9(6-7-10(13)14)11(15)16-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,13,14)/t9-/m0/s1
InChIKeyJGLPCKPFLPRLRO-VIFPVBQESA-N
MW246.37 g/mol
LogP3.18
Rot. Bonds5

About (4S)-4-tert-butylsulfanylcarbonyl-5-methylhexanoic acid

(4S)-4-tert-butylsulfanylcarbonyl-5-methylhexanoic acid (PubChem CID 132521497) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is (4S)-4-tert-butylsulfanylcarbonyl-5-methylhexanoic acid.

Molecular Properties

Compound Name(4S)-4-tert-butylsulfanylcarbonyl-5-methylhexanoic acid
PubChem CID132521497
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name(4S)-4-tert-butylsulfanylcarbonyl-5-methylhexanoic acid
SMILESCC(C)[C@H](CCC(=O)O)C(=O)SC(C)(C)C
InChIInChI=1S/C12H22O3S/c1-8(2)9(6-7-10(13)14)11(15)16-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,13,14)/t9-/m0/s1
InChIKeyJGLPCKPFLPRLRO-VIFPVBQESA-N
XLogP3.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 53.18
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

4-carbamimidoyl-5-methylhexanoic acid
CID 141366618
(4R)-4-tert-butylsulfanylcarbonyl-7-phenylmethoxyheptanoic acid
CID 132521495
2-propan-2-ylheptadecanedioic acid;dihydrochloride
CID 89462936
4-acetyl-5,5-dimethylhexanoic acid
CID 163730039
4-formyl-5-methylhexanoic acid
CID 141229887
(6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoic acid
CID 102333243
4-fluoro-5-methylhexanoic acid
CID 83855194
(4R)-4-methylsulfanylpentanoic acid
CID 94375114
azane;2,2,3-trimethylhexanedioic acid
CID 175059163
1-phosphorosobutane-1,2,4-tricarboxylic acid
CID 174387257
4-amino-5-hydroxy-6-methylheptanoic acid
CID 91339915
4-methyl-5-[methyl-(2-methyl-2-nitrososulfanylpropyl)amino]-5-oxopentanoic acid
CID 90717932

Frequently Asked Questions

What is the IUPAC name of (4S)-4-tert-butylsulfanylcarbonyl-5-methylhexanoic acid?
The IUPAC name of (4S)-4-tert-butylsulfanylcarbonyl-5-methylhexanoic acid (CID 132521497) is (4S)-4-tert-butylsulfanylcarbonyl-5-methylhexanoic acid.
What is the SMILES notation for (4S)-4-tert-butylsulfanylcarbonyl-5-methylhexanoic acid?
The canonical SMILES for (4S)-4-tert-butylsulfanylcarbonyl-5-methylhexanoic acid is CC(C)[C@H](CCC(=O)O)C(=O)SC(C)(C)C.
What is the InChIKey of (4S)-4-tert-butylsulfanylcarbonyl-5-methylhexanoic acid?
The InChIKey is JGLPCKPFLPRLRO-VIFPVBQESA-N. The full InChI is InChI=1S/C12H22O3S/c1-8(2)9(6-7-10(13)14)11(15)16-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,13,14)/t9-/m0/s1.
What are the key properties of (4S)-4-tert-butylsulfanylcarbonyl-5-methylhexanoic acid?
(4S)-4-tert-butylsulfanylcarbonyl-5-methylhexanoic acid has a molecular weight of 246.37 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-tert-butylsulfanylcarbonyl-5-methylhexanoic acid is sourced from PubChem (CID 132521497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).