2-acetyloctanethioamide

C10H19NOS — CID 141048820

IUPAC2-acetyloctanethioamide
SMILESCCCCCCC(C(C)=O)C(N)=S
InChIInChI=1S/C10H19NOS/c1-3-4-5-6-7-9(8(2)12)10(11)13/h9H,3-7H2,1-2H3,(H2,11,13)
InChIKeyKVLHESZEDSVTTH-UHFFFAOYSA-N
MW201.33 g/mol
LogP2.45
Rot. Bonds7

About 2-acetyloctanethioamide

2-acetyloctanethioamide (PubChem CID 141048820) has the molecular formula C10H19NOS and a molecular weight of 201.33 g/mol. Its IUPAC name is 2-acetyloctanethioamide.

Molecular Properties

Compound Name2-acetyloctanethioamide
PubChem CID141048820
Molecular FormulaC10H19NOS
Molecular Weight201.33 g/mol
Exact Mass201.12
IUPAC Name2-acetyloctanethioamide
SMILESCCCCCCC(C(C)=O)C(N)=S
InChIInChI=1S/C10H19NOS/c1-3-4-5-6-7-9(8(2)12)10(11)13/h9H,3-7H2,1-2H3,(H2,11,13)
InChIKeyKVLHESZEDSVTTH-UHFFFAOYSA-N
XLogP2.45
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-carbamothioylheptanoic acid
CID 89373370
iron(3+);tris(3-pentylpentane-2,4-dione)
CID 159636722
ethyl 2-acetyltridecanoate
CID 539486
methyl 2-acetyloctadecanoate
CID 88766742
2-acetyloctanethioic S-acid
CID 141253674
acetyl 2-acetyldodecanoate
CID 18547339
aluminum tris(2-acetyltetradecanoate)
CID 22342279
aluminum tris(2-acetylhexadecanoate)
CID 22342207
2-carbamoylhexadecanoic acid
CID 172818471
2-nonacosylpropanedioic acid
CID 19851286
2-octylpropanedioic acid
CID 12972
2-icosylpropanedioic acid
CID 11582738

Frequently Asked Questions

What is the IUPAC name of 2-acetyloctanethioamide?
The IUPAC name of 2-acetyloctanethioamide (CID 141048820) is 2-acetyloctanethioamide.
What is the SMILES notation for 2-acetyloctanethioamide?
The canonical SMILES for 2-acetyloctanethioamide is CCCCCCC(C(C)=O)C(N)=S.
What is the InChIKey of 2-acetyloctanethioamide?
The InChIKey is KVLHESZEDSVTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NOS/c1-3-4-5-6-7-9(8(2)12)10(11)13/h9H,3-7H2,1-2H3,(H2,11,13).
What are the key properties of 2-acetyloctanethioamide?
2-acetyloctanethioamide has a molecular weight of 201.33 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloctanethioamide is sourced from PubChem (CID 141048820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).