(5R)-5-hexyl-4,5-dimethylthiophen-2-one

C12H20OS — CID 59131231

IUPAC(5R)-5-hexyl-4,5-dimethylthiophen-2-one
SMILESCCCCCC[C@@]1(C)SC(=O)C=C1C
InChIInChI=1S/C12H20OS/c1-4-5-6-7-8-12(3)10(2)9-11(13)14-12/h9H,4-8H2,1-3H3/t12-/m1/s1
InChIKeyOORDGHPOMBERJI-GFCCVEGCSA-N
MW212.36 g/mol
LogP3.94
Rot. Bonds5

About (5R)-5-hexyl-4,5-dimethylthiophen-2-one

(5R)-5-hexyl-4,5-dimethylthiophen-2-one (PubChem CID 59131231) has the molecular formula C12H20OS and a molecular weight of 212.36 g/mol. Its IUPAC name is (5R)-5-hexyl-4,5-dimethylthiophen-2-one.

Molecular Properties

Compound Name(5R)-5-hexyl-4,5-dimethylthiophen-2-one
PubChem CID59131231
Molecular FormulaC12H20OS
Molecular Weight212.36 g/mol
Exact Mass212.12
IUPAC Name(5R)-5-hexyl-4,5-dimethylthiophen-2-one
SMILESCCCCCC[C@@]1(C)SC(=O)C=C1C
InChIInChI=1S/C12H20OS/c1-4-5-6-7-8-12(3)10(2)9-11(13)14-12/h9H,4-8H2,1-3H3/t12-/m1/s1
InChIKeyOORDGHPOMBERJI-GFCCVEGCSA-N
XLogP3.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(5R)-5-hexyl-4-hydroxy-5-methylthiophen-2-one
CID 135449011
(5R)-4-(4-chlorobutoxy)-5-methyl-5-octylthiophen-2-one
CID 10246217
methyl [(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] carbonate
CID 10040479
(5R)-5-decyl-4-hydroxy-3,5-dimethylthiophen-2-one
CID 136502772
[(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] prop-2-enyl carbonate
CID 10359032
tert-butyl 2-[(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl]oxyacetate
CID 10066880
5-methyl-5-octyl-4-(2-oxo-2-piperidin-1-ylethoxy)thiophen-2-one
CID 58521042
5-decyl-3,5-dimethylthiolane-2,4-dione
CID 91220304
5-methyl-4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-5-octylthiophen-2-one
CID 90364649
2-decyl-2,3,4-trimethyl-5-methylidenethiophene
CID 142075084
2-decyl-2,4-dimethyl-3H-pyran-6-one
CID 100943792
2-(2-methyl-2-octyl-5-oxothiophen-3-yl)oxy-N-[2-(trifluoromethyl)phenyl]acetamide
CID 44545963

Frequently Asked Questions

What is the IUPAC name of (5R)-5-hexyl-4,5-dimethylthiophen-2-one?
The IUPAC name of (5R)-5-hexyl-4,5-dimethylthiophen-2-one (CID 59131231) is (5R)-5-hexyl-4,5-dimethylthiophen-2-one.
What is the SMILES notation for (5R)-5-hexyl-4,5-dimethylthiophen-2-one?
The canonical SMILES for (5R)-5-hexyl-4,5-dimethylthiophen-2-one is CCCCCC[C@@]1(C)SC(=O)C=C1C.
What is the InChIKey of (5R)-5-hexyl-4,5-dimethylthiophen-2-one?
The InChIKey is OORDGHPOMBERJI-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H20OS/c1-4-5-6-7-8-12(3)10(2)9-11(13)14-12/h9H,4-8H2,1-3H3/t12-/m1/s1.
What are the key properties of (5R)-5-hexyl-4,5-dimethylthiophen-2-one?
(5R)-5-hexyl-4,5-dimethylthiophen-2-one has a molecular weight of 212.36 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-hexyl-4,5-dimethylthiophen-2-one is sourced from PubChem (CID 59131231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).