(5R)-4-(4-chlorobutoxy)-5-methyl-5-octylthiophen-2-one

C17H29ClO2S — CID 10246217

IUPAC(5R)-4-(4-chlorobutoxy)-5-methyl-5-octylthiophen-2-one
SMILESCCCCCCCC[C@@]1(C)SC(=O)C=C1OCCCCCl
InChIInChI=1S/C17H29ClO2S/c1-3-4-5-6-7-8-11-17(2)15(14-16(19)21-17)20-13-10-9-12-18/h14H,3-13H2,1-2H3/t17-/m1/s1
InChIKeyVWVASSDQRXBIGU-QGZVFWFLSA-N
MW332.94 g/mol
LogP5.69
Rot. Bonds12

About (5R)-4-(4-chlorobutoxy)-5-methyl-5-octylthiophen-2-one

(5R)-4-(4-chlorobutoxy)-5-methyl-5-octylthiophen-2-one (PubChem CID 10246217) has the molecular formula C17H29ClO2S and a molecular weight of 332.94 g/mol. Its IUPAC name is (5R)-4-(4-chlorobutoxy)-5-methyl-5-octylthiophen-2-one.

Molecular Properties

Compound Name(5R)-4-(4-chlorobutoxy)-5-methyl-5-octylthiophen-2-one
PubChem CID10246217
Molecular FormulaC17H29ClO2S
Molecular Weight332.94 g/mol
Exact Mass332.16
IUPAC Name(5R)-4-(4-chlorobutoxy)-5-methyl-5-octylthiophen-2-one
SMILESCCCCCCCC[C@@]1(C)SC(=O)C=C1OCCCCCl
InChIInChI=1S/C17H29ClO2S/c1-3-4-5-6-7-8-11-17(2)15(14-16(19)21-17)20-13-10-9-12-18/h14H,3-13H2,1-2H3/t17-/m1/s1
InChIKeyVWVASSDQRXBIGU-QGZVFWFLSA-N
XLogP5.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.94
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl]oxyacetate
CID 10066880
methyl [(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] carbonate
CID 10040479
(5R)-5-hexyl-4,5-dimethylthiophen-2-one
CID 59131231
5-methyl-5-octyl-4-(2-oxo-2-piperidin-1-ylethoxy)thiophen-2-one
CID 58521042
[(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] prop-2-enyl carbonate
CID 10359032
4-[2-[4-[(4-methoxycyclohexa-2,4-dien-1-yl)methyl]piperazin-1-yl]-2-oxoethoxy]-5-methyl-5-octylthiophen-2-one
CID 70948757
1-(5-chloropentoxy)octane
CID 43348463
1-chloropentadecane
CID 20996
1-chlorononane
CID 17185
1-chloropentane;tetracosane
CID 174427484
1-chloropentane;octacosane
CID 174937871
1-chloropentane;pentadecane
CID 174295582

Frequently Asked Questions

What is the IUPAC name of (5R)-4-(4-chlorobutoxy)-5-methyl-5-octylthiophen-2-one?
The IUPAC name of (5R)-4-(4-chlorobutoxy)-5-methyl-5-octylthiophen-2-one (CID 10246217) is (5R)-4-(4-chlorobutoxy)-5-methyl-5-octylthiophen-2-one.
What is the SMILES notation for (5R)-4-(4-chlorobutoxy)-5-methyl-5-octylthiophen-2-one?
The canonical SMILES for (5R)-4-(4-chlorobutoxy)-5-methyl-5-octylthiophen-2-one is CCCCCCCC[C@@]1(C)SC(=O)C=C1OCCCCCl.
What is the InChIKey of (5R)-4-(4-chlorobutoxy)-5-methyl-5-octylthiophen-2-one?
The InChIKey is VWVASSDQRXBIGU-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H29ClO2S/c1-3-4-5-6-7-8-11-17(2)15(14-16(19)21-17)20-13-10-9-12-18/h14H,3-13H2,1-2H3/t17-/m1/s1.
What are the key properties of (5R)-4-(4-chlorobutoxy)-5-methyl-5-octylthiophen-2-one?
(5R)-4-(4-chlorobutoxy)-5-methyl-5-octylthiophen-2-one has a molecular weight of 332.94 g/mol, XLogP of 5.69, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-(4-chlorobutoxy)-5-methyl-5-octylthiophen-2-one is sourced from PubChem (CID 10246217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).