acetyl (4S,5S)-4-methyl-5-sulfanylhexanoate

C9H16O3S — CID 174588605

IUPACacetyl (4S,5S)-4-methyl-5-sulfanylhexanoate
SMILESCC(=O)OC(=O)CC[C@H](C)[C@H](C)S
InChIInChI=1S/C9H16O3S/c1-6(7(2)13)4-5-9(11)12-8(3)10/h6-7,13H,4-5H2,1-3H3/t6-,7-/m0/s1
InChIKeyLLLHRBPSLGKZMN-BQBZGAKWSA-N
MW204.29 g/mol
LogP1.81
Rot. Bonds4

About acetyl (4S,5S)-4-methyl-5-sulfanylhexanoate

acetyl (4S,5S)-4-methyl-5-sulfanylhexanoate (PubChem CID 174588605) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is acetyl (4S,5S)-4-methyl-5-sulfanylhexanoate.

Molecular Properties

Compound Nameacetyl (4S,5S)-4-methyl-5-sulfanylhexanoate
PubChem CID174588605
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Nameacetyl (4S,5S)-4-methyl-5-sulfanylhexanoate
SMILESCC(=O)OC(=O)CC[C@H](C)[C@H](C)S
InChIInChI=1S/C9H16O3S/c1-6(7(2)13)4-5-9(11)12-8(3)10/h6-7,13H,4-5H2,1-3H3/t6-,7-/m0/s1
InChIKeyLLLHRBPSLGKZMN-BQBZGAKWSA-N
XLogP1.81
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.81
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 4-methyl-5-sulfanylhexanoate
CID 174588595
acetyl (4S)-4-methyl-5-sulfanylpentanoate
CID 174690717
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
CID 173079195
CID 173079195
propanoyl 4-methylpentanoate
CID 175419414
acetyl 4,4-dimethylpentanoate
CID 141030894
1-O-acetyl 3-O-(3-acetyloxy-3-oxopropanoyl) propanedioate
CID 87700479
acetyl propanoate;cobalt
CID 88660334
acetyl propanoate;copper
CID 174868474

Frequently Asked Questions

What is the IUPAC name of acetyl (4S,5S)-4-methyl-5-sulfanylhexanoate?
The IUPAC name of acetyl (4S,5S)-4-methyl-5-sulfanylhexanoate (CID 174588605) is acetyl (4S,5S)-4-methyl-5-sulfanylhexanoate.
What is the SMILES notation for acetyl (4S,5S)-4-methyl-5-sulfanylhexanoate?
The canonical SMILES for acetyl (4S,5S)-4-methyl-5-sulfanylhexanoate is CC(=O)OC(=O)CC[C@H](C)[C@H](C)S.
What is the InChIKey of acetyl (4S,5S)-4-methyl-5-sulfanylhexanoate?
The InChIKey is LLLHRBPSLGKZMN-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H16O3S/c1-6(7(2)13)4-5-9(11)12-8(3)10/h6-7,13H,4-5H2,1-3H3/t6-,7-/m0/s1.
What are the key properties of acetyl (4S,5S)-4-methyl-5-sulfanylhexanoate?
acetyl (4S,5S)-4-methyl-5-sulfanylhexanoate has a molecular weight of 204.29 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl (4S,5S)-4-methyl-5-sulfanylhexanoate is sourced from PubChem (CID 174588605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).