hexyl 3-acetylsulfanylbutanoate

C12H22O3S — CID 87907665

IUPAChexyl 3-acetylsulfanylbutanoate
SMILESCCCCCCOC(=O)CC(C)SC(C)=O
InChIInChI=1S/C12H22O3S/c1-4-5-6-7-8-15-12(14)9-10(2)16-11(3)13/h10H,4-9H2,1-3H3
InChIKeyAOSKEIKILJLWCM-UHFFFAOYSA-N
MW246.37 g/mol
LogP3.17
Rot. Bonds8

About hexyl 3-acetylsulfanylbutanoate

hexyl 3-acetylsulfanylbutanoate (PubChem CID 87907665) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is hexyl 3-acetylsulfanylbutanoate.

Molecular Properties

Compound Namehexyl 3-acetylsulfanylbutanoate
PubChem CID87907665
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Namehexyl 3-acetylsulfanylbutanoate
SMILESCCCCCCOC(=O)CC(C)SC(C)=O
InChIInChI=1S/C12H22O3S/c1-4-5-6-7-8-15-12(14)9-10(2)16-11(3)13/h10H,4-9H2,1-3H3
InChIKeyAOSKEIKILJLWCM-UHFFFAOYSA-N
XLogP3.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

nonyl 3-methylbutanoate
CID 5463914
dodecyl 3-hydroxybutanoate
CID 18955122
4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate
CID 170657215
nonyl 4-hydroxy-3-methylpentanoate
CID 19013949
decyl 3-acetyloxybutanoate
CID 162352833
pentyl 4,4-dihydroxy-3-methylbutanoate
CID 89428735
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875
tridecyl 3,3-bis(sulfanyl)propanoate
CID 123399536
1-O-methyl 4-O-octadecyl 2-methylbutanedioate
CID 66548315
CID 87348083
CID 87348083
butyl 2-(1-tridecoxyethylsulfanyl)acetate
CID 56992476
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861

Frequently Asked Questions

What is the IUPAC name of hexyl 3-acetylsulfanylbutanoate?
The IUPAC name of hexyl 3-acetylsulfanylbutanoate (CID 87907665) is hexyl 3-acetylsulfanylbutanoate.
What is the SMILES notation for hexyl 3-acetylsulfanylbutanoate?
The canonical SMILES for hexyl 3-acetylsulfanylbutanoate is CCCCCCOC(=O)CC(C)SC(C)=O.
What is the InChIKey of hexyl 3-acetylsulfanylbutanoate?
The InChIKey is AOSKEIKILJLWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-4-5-6-7-8-15-12(14)9-10(2)16-11(3)13/h10H,4-9H2,1-3H3.
What are the key properties of hexyl 3-acetylsulfanylbutanoate?
hexyl 3-acetylsulfanylbutanoate has a molecular weight of 246.37 g/mol, XLogP of 3.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-acetylsulfanylbutanoate is sourced from PubChem (CID 87907665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).