acetyl (4S)-4-methyl-5-sulfanylpentanoate

C8H14O3S — CID 174690717

IUPACacetyl (4S)-4-methyl-5-sulfanylpentanoate
SMILESCC(=O)OC(=O)CC[C@H](C)CS
InChIInChI=1S/C8H14O3S/c1-6(5-12)3-4-8(10)11-7(2)9/h6,12H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyNXRFIHNMTXQYEM-LURJTMIESA-N
MW190.26 g/mol
LogP1.42
Rot. Bonds4

About acetyl (4S)-4-methyl-5-sulfanylpentanoate

acetyl (4S)-4-methyl-5-sulfanylpentanoate (PubChem CID 174690717) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is acetyl (4S)-4-methyl-5-sulfanylpentanoate.

Molecular Properties

Compound Nameacetyl (4S)-4-methyl-5-sulfanylpentanoate
PubChem CID174690717
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Nameacetyl (4S)-4-methyl-5-sulfanylpentanoate
SMILESCC(=O)OC(=O)CC[C@H](C)CS
InChIInChI=1S/C8H14O3S/c1-6(5-12)3-4-8(10)11-7(2)9/h6,12H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyNXRFIHNMTXQYEM-LURJTMIESA-N
XLogP1.42
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

acetyl (4S,5S)-4-methyl-5-sulfanylhexanoate
CID 174588605
acetyl 4-methyl-5-sulfanylhexanoate
CID 174588595
diacetyl (2S)-2-aminopentanedioate
CID 57203274
sodium;diacetyl butanedioate;hydride
CID 173377512
acetyl 3-propan-2-yloxypropanoate
CID 141070791
acetyl 4-acetyl-5-oxooctanoate
CID 57286912
dimethyl 4-methylheptanedioate
CID 521222
CID 173079195
CID 173079195
dimethyl 4,9-dimethyldodecanedioate
CID 102494316
acetyl (2R)-2-amino-4-sulfanylbutanoate
CID 87669998
acetyl 4,4-dimethylpentanoate
CID 141030894
propanoyl 4-methylpentanoate
CID 175419414

Frequently Asked Questions

What is the IUPAC name of acetyl (4S)-4-methyl-5-sulfanylpentanoate?
The IUPAC name of acetyl (4S)-4-methyl-5-sulfanylpentanoate (CID 174690717) is acetyl (4S)-4-methyl-5-sulfanylpentanoate.
What is the SMILES notation for acetyl (4S)-4-methyl-5-sulfanylpentanoate?
The canonical SMILES for acetyl (4S)-4-methyl-5-sulfanylpentanoate is CC(=O)OC(=O)CC[C@H](C)CS.
What is the InChIKey of acetyl (4S)-4-methyl-5-sulfanylpentanoate?
The InChIKey is NXRFIHNMTXQYEM-LURJTMIESA-N. The full InChI is InChI=1S/C8H14O3S/c1-6(5-12)3-4-8(10)11-7(2)9/h6,12H,3-5H2,1-2H3/t6-/m0/s1.
What are the key properties of acetyl (4S)-4-methyl-5-sulfanylpentanoate?
acetyl (4S)-4-methyl-5-sulfanylpentanoate has a molecular weight of 190.26 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl (4S)-4-methyl-5-sulfanylpentanoate is sourced from PubChem (CID 174690717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).