(6R)-6-[4-(2-chlorophenyl)sulfanylundecyl]oxan-2-one

C22H33ClO2S — CID 18597522

IUPAC(6R)-6-[4-(2-chlorophenyl)sulfanylundecyl]oxan-2-one
SMILESCCCCCCCC(CCC[C@H]1CCCC(=O)O1)Sc1ccccc1Cl
InChIInChI=1S/C22H33ClO2S/c1-2-3-4-5-6-13-19(26-21-16-8-7-15-20(21)23)14-9-11-18-12-10-17-22(24)25-18/h7-8,15-16,18-19H,2-6,9-14,17H2,1H3/t18-,19?/m0/s1
InChIKeyWIBWLUCZQMQVLR-OYKVQYDMSA-N
MW397.02 g/mol
LogP7.43
Rot. Bonds12

About (6R)-6-[4-(2-chlorophenyl)sulfanylundecyl]oxan-2-one

(6R)-6-[4-(2-chlorophenyl)sulfanylundecyl]oxan-2-one (PubChem CID 18597522) has the molecular formula C22H33ClO2S and a molecular weight of 397.02 g/mol. Its IUPAC name is (6R)-6-[4-(2-chlorophenyl)sulfanylundecyl]oxan-2-one.

Molecular Properties

Compound Name(6R)-6-[4-(2-chlorophenyl)sulfanylundecyl]oxan-2-one
PubChem CID18597522
Molecular FormulaC22H33ClO2S
Molecular Weight397.02 g/mol
Exact Mass396.19
IUPAC Name(6R)-6-[4-(2-chlorophenyl)sulfanylundecyl]oxan-2-one
SMILESCCCCCCCC(CCC[C@H]1CCCC(=O)O1)Sc1ccccc1Cl
InChIInChI=1S/C22H33ClO2S/c1-2-3-4-5-6-13-19(26-21-16-8-7-15-20(21)23)14-9-11-18-12-10-17-22(24)25-18/h7-8,15-16,18-19H,2-6,9-14,17H2,1H3/t18-,19?/m0/s1
InChIKeyWIBWLUCZQMQVLR-OYKVQYDMSA-N
XLogP7.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.02
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-icosyloxan-2-one
CID 100966702
8-octyloxocan-2-one
CID 90108064
(6R)-6-[(5S)-5-methylheptyl]oxan-2-one
CID 163061475
(5S)-5-tridecyloxolan-2-one
CID 11065462
(5S)-5-pentacosyloxolan-2-one
CID 11102176
5-octyloxolan-2-one
CID 16821
(6Z)-2-dodecyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 45029054
(6S)-6-[(2S)-2-hydroxyheptyl]oxan-2-one
CID 11367886
[(1S)-1-[(2R)-6-oxooxan-2-yl]undecyl] benzoate
CID 102055325
(5R)-5-butyloxolan-2-one
CID 7057971
6-[(E)-hept-3-enyl]oxan-2-one
CID 122463299
(6S)-6-[(1R)-1-hydroxyheptyl]oxan-2-one
CID 102407446

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[4-(2-chlorophenyl)sulfanylundecyl]oxan-2-one?
The IUPAC name of (6R)-6-[4-(2-chlorophenyl)sulfanylundecyl]oxan-2-one (CID 18597522) is (6R)-6-[4-(2-chlorophenyl)sulfanylundecyl]oxan-2-one.
What is the SMILES notation for (6R)-6-[4-(2-chlorophenyl)sulfanylundecyl]oxan-2-one?
The canonical SMILES for (6R)-6-[4-(2-chlorophenyl)sulfanylundecyl]oxan-2-one is CCCCCCCC(CCC[C@H]1CCCC(=O)O1)Sc1ccccc1Cl.
What is the InChIKey of (6R)-6-[4-(2-chlorophenyl)sulfanylundecyl]oxan-2-one?
The InChIKey is WIBWLUCZQMQVLR-OYKVQYDMSA-N. The full InChI is InChI=1S/C22H33ClO2S/c1-2-3-4-5-6-13-19(26-21-16-8-7-15-20(21)23)14-9-11-18-12-10-17-22(24)25-18/h7-8,15-16,18-19H,2-6,9-14,17H2,1H3/t18-,19?/m0/s1.
What are the key properties of (6R)-6-[4-(2-chlorophenyl)sulfanylundecyl]oxan-2-one?
(6R)-6-[4-(2-chlorophenyl)sulfanylundecyl]oxan-2-one has a molecular weight of 397.02 g/mol, XLogP of 7.43, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[4-(2-chlorophenyl)sulfanylundecyl]oxan-2-one is sourced from PubChem (CID 18597522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).