(3R,4R)-3-decyl-4-[4-[3-(dimethylamino)propylsulfanyl]butyl]oxetan-2-one

C22H43NO2S — CID 56641600

IUPAC(3R,4R)-3-decyl-4-[4-[3-(dimethylamino)propylsulfanyl]butyl]oxetan-2-one
SMILESCCCCCCCCCC[C@H]1C(=O)O[C@@H]1CCCCSCCCN(C)C
InChIInChI=1S/C22H43NO2S/c1-4-5-6-7-8-9-10-11-15-20-21(25-22(20)24)16-12-13-18-26-19-14-17-23(2)3/h20-21H,4-19H2,1-3H3/t20-,21-/m1/s1
InChIKeyJAXATDPWMXBYMJ-NHCUHLMSSA-N
MW385.66 g/mol
LogP5.91
Rot. Bonds18

About (3R,4R)-3-decyl-4-[4-[3-(dimethylamino)propylsulfanyl]butyl]oxetan-2-one

(3R,4R)-3-decyl-4-[4-[3-(dimethylamino)propylsulfanyl]butyl]oxetan-2-one (PubChem CID 56641600) has the molecular formula C22H43NO2S and a molecular weight of 385.66 g/mol. Its IUPAC name is (3R,4R)-3-decyl-4-[4-[3-(dimethylamino)propylsulfanyl]butyl]oxetan-2-one.

Molecular Properties

Compound Name(3R,4R)-3-decyl-4-[4-[3-(dimethylamino)propylsulfanyl]butyl]oxetan-2-one
PubChem CID56641600
Molecular FormulaC22H43NO2S
Molecular Weight385.66 g/mol
Exact Mass385.30
IUPAC Name(3R,4R)-3-decyl-4-[4-[3-(dimethylamino)propylsulfanyl]butyl]oxetan-2-one
SMILESCCCCCCCCCC[C@H]1C(=O)O[C@@H]1CCCCSCCCN(C)C
InChIInChI=1S/C22H43NO2S/c1-4-5-6-7-8-9-10-11-15-20-21(25-22(20)24)16-12-13-18-26-19-14-17-23(2)3/h20-21H,4-19H2,1-3H3/t20-,21-/m1/s1
InChIKeyJAXATDPWMXBYMJ-NHCUHLMSSA-N
XLogP5.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.66
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-4-nonyl-3-octyloxetan-2-one
CID 146344694
(3S,4R)-3-butyl-4-pentyloxetan-2-one;(3R,4R)-3-butyl-4-pentyloxetan-2-one;methane
CID 158289159
(3S,4S)-3-pentyl-4-propyloxetan-2-one
CID 86576801
(3R,4S,5S)-4-methyl-3,5-dipentyloxolan-2-one
CID 10752571
N',N'-bis(3-dodecylsulfanylpropyl)-N,N-dimethylpropane-1,3-diamine
CID 118643400
methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate
CID 158069393
3-hexadecyl-4-(2-hydroxypropyl)oxetan-2-one
CID 19794812
methyl 8-[(2S,3S)-3-octyloxiran-2-yl]octanoate;methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate
CID 158480835
(3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)oxetan-2-one
CID 87146053
(3S,4R)-3-methyl-4-pentyloxetan-2-one;(3S,4R)-4-methyl-3-pentyloxetan-2-one
CID 158137059
5-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentyl-(2-phenoxyphenyl)carbamic acid
CID 87901115
1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl formate;hydrate
CID 174860425

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-decyl-4-[4-[3-(dimethylamino)propylsulfanyl]butyl]oxetan-2-one?
The IUPAC name of (3R,4R)-3-decyl-4-[4-[3-(dimethylamino)propylsulfanyl]butyl]oxetan-2-one (CID 56641600) is (3R,4R)-3-decyl-4-[4-[3-(dimethylamino)propylsulfanyl]butyl]oxetan-2-one.
What is the SMILES notation for (3R,4R)-3-decyl-4-[4-[3-(dimethylamino)propylsulfanyl]butyl]oxetan-2-one?
The canonical SMILES for (3R,4R)-3-decyl-4-[4-[3-(dimethylamino)propylsulfanyl]butyl]oxetan-2-one is CCCCCCCCCC[C@H]1C(=O)O[C@@H]1CCCCSCCCN(C)C.
What is the InChIKey of (3R,4R)-3-decyl-4-[4-[3-(dimethylamino)propylsulfanyl]butyl]oxetan-2-one?
The InChIKey is JAXATDPWMXBYMJ-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H43NO2S/c1-4-5-6-7-8-9-10-11-15-20-21(25-22(20)24)16-12-13-18-26-19-14-17-23(2)3/h20-21H,4-19H2,1-3H3/t20-,21-/m1/s1.
What are the key properties of (3R,4R)-3-decyl-4-[4-[3-(dimethylamino)propylsulfanyl]butyl]oxetan-2-one?
(3R,4R)-3-decyl-4-[4-[3-(dimethylamino)propylsulfanyl]butyl]oxetan-2-one has a molecular weight of 385.66 g/mol, XLogP of 5.91, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-decyl-4-[4-[3-(dimethylamino)propylsulfanyl]butyl]oxetan-2-one is sourced from PubChem (CID 56641600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).