(4R,5S)-4-methyl-5-phenoxycarbothioyloxyundecanal

C19H28O3S — CID 102108239

IUPAC(4R,5S)-4-methyl-5-phenoxycarbothioyloxyundecanal
SMILESCCCCCC[C@H](OC(=S)Oc1ccccc1)[C@H](C)CCC=O
InChIInChI=1S/C19H28O3S/c1-3-4-5-9-14-18(16(2)11-10-15-20)22-19(23)21-17-12-7-6-8-13-17/h6-8,12-13,15-16,18H,3-5,9-11,14H2,1-2H3/t16-,18+/m1/s1
InChIKeyBMGKKCZTUZVWIF-AEFFLSMTSA-N
MW336.50 g/mol
LogP5.32
Rot. Bonds11

About (4R,5S)-4-methyl-5-phenoxycarbothioyloxyundecanal

(4R,5S)-4-methyl-5-phenoxycarbothioyloxyundecanal (PubChem CID 102108239) has the molecular formula C19H28O3S and a molecular weight of 336.50 g/mol. Its IUPAC name is (4R,5S)-4-methyl-5-phenoxycarbothioyloxyundecanal.

Molecular Properties

Compound Name(4R,5S)-4-methyl-5-phenoxycarbothioyloxyundecanal
PubChem CID102108239
Molecular FormulaC19H28O3S
Molecular Weight336.50 g/mol
Exact Mass336.18
IUPAC Name(4R,5S)-4-methyl-5-phenoxycarbothioyloxyundecanal
SMILESCCCCCC[C@H](OC(=S)Oc1ccccc1)[C@H](C)CCC=O
InChIInChI=1S/C19H28O3S/c1-3-4-5-9-14-18(16(2)11-10-15-20)22-19(23)21-17-12-7-6-8-13-17/h6-8,12-13,15-16,18H,3-5,9-11,14H2,1-2H3/t16-,18+/m1/s1
InChIKeyBMGKKCZTUZVWIF-AEFFLSMTSA-N
XLogP5.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.50
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3-methylundecanoate
CID 175110466
ethyl (E,6S,7S)-8-[tert-butyl(diphenyl)silyl]oxy-2,6-dimethyl-7-phenoxycarbothioyloxyoct-2-enoate
CID 11578024
phenyl 4-hexyldodecanoate
CID 130176668
CID 10746234
CID 10746234
bis(3-phenoxyundecan-2-yl) hydrogen phosphate
CID 139880759
phenyl 2-ethyloctanoate
CID 54211656
2-phenoxyundecanal
CID 57130450
nonan-4-yl phenyl carbonate
CID 152553263
phenyl docos-2-enoate
CID 54459055
phenyl (E)-triacont-2-enoate
CID 23321595
(4-phenylphenyl) 2-methyloctanoate
CID 20667906
phenyl 3-ethylpentadecanoate
CID 70007424

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-methyl-5-phenoxycarbothioyloxyundecanal?
The IUPAC name of (4R,5S)-4-methyl-5-phenoxycarbothioyloxyundecanal (CID 102108239) is (4R,5S)-4-methyl-5-phenoxycarbothioyloxyundecanal.
What is the SMILES notation for (4R,5S)-4-methyl-5-phenoxycarbothioyloxyundecanal?
The canonical SMILES for (4R,5S)-4-methyl-5-phenoxycarbothioyloxyundecanal is CCCCCC[C@H](OC(=S)Oc1ccccc1)[C@H](C)CCC=O.
What is the InChIKey of (4R,5S)-4-methyl-5-phenoxycarbothioyloxyundecanal?
The InChIKey is BMGKKCZTUZVWIF-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H28O3S/c1-3-4-5-9-14-18(16(2)11-10-15-20)22-19(23)21-17-12-7-6-8-13-17/h6-8,12-13,15-16,18H,3-5,9-11,14H2,1-2H3/t16-,18+/m1/s1.
What are the key properties of (4R,5S)-4-methyl-5-phenoxycarbothioyloxyundecanal?
(4R,5S)-4-methyl-5-phenoxycarbothioyloxyundecanal has a molecular weight of 336.50 g/mol, XLogP of 5.32, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-methyl-5-phenoxycarbothioyloxyundecanal is sourced from PubChem (CID 102108239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).