(2S,3R)-2-phenylsulfanyl-3-undecyloxirane

C19H30OS — CID 134919950

IUPAC(2S,3R)-2-phenylsulfanyl-3-undecyloxirane
SMILESCCCCCCCCCCC[C@H]1O[C@H]1Sc1ccccc1
InChIInChI=1S/C19H30OS/c1-2-3-4-5-6-7-8-9-13-16-18-19(20-18)21-17-14-11-10-12-15-17/h10-12,14-15,18-19H,2-9,13,16H2,1H3/t18-,19+/m1/s1
InChIKeyDNHHUUZVJOCMIA-MOPGFXCFSA-N
MW306.51 g/mol
LogP6.42
Rot. Bonds12

About (2S,3R)-2-phenylsulfanyl-3-undecyloxirane

(2S,3R)-2-phenylsulfanyl-3-undecyloxirane (PubChem CID 134919950) has the molecular formula C19H30OS and a molecular weight of 306.51 g/mol. Its IUPAC name is (2S,3R)-2-phenylsulfanyl-3-undecyloxirane.

Molecular Properties

Compound Name(2S,3R)-2-phenylsulfanyl-3-undecyloxirane
PubChem CID134919950
Molecular FormulaC19H30OS
Molecular Weight306.51 g/mol
Exact Mass306.20
IUPAC Name(2S,3R)-2-phenylsulfanyl-3-undecyloxirane
SMILESCCCCCCCCCCC[C@H]1O[C@H]1Sc1ccccc1
InChIInChI=1S/C19H30OS/c1-2-3-4-5-6-7-8-9-13-16-18-19(20-18)21-17-14-11-10-12-15-17/h10-12,14-15,18-19H,2-9,13,16H2,1H3/t18-,19+/m1/s1
InChIKeyDNHHUUZVJOCMIA-MOPGFXCFSA-N
XLogP6.42
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.51
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-phenylsulfanyl-3-undecyloxirane?
The IUPAC name of (2S,3R)-2-phenylsulfanyl-3-undecyloxirane (CID 134919950) is (2S,3R)-2-phenylsulfanyl-3-undecyloxirane.
What is the SMILES notation for (2S,3R)-2-phenylsulfanyl-3-undecyloxirane?
The canonical SMILES for (2S,3R)-2-phenylsulfanyl-3-undecyloxirane is CCCCCCCCCCC[C@H]1O[C@H]1Sc1ccccc1.
What is the InChIKey of (2S,3R)-2-phenylsulfanyl-3-undecyloxirane?
The InChIKey is DNHHUUZVJOCMIA-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H30OS/c1-2-3-4-5-6-7-8-9-13-16-18-19(20-18)21-17-14-11-10-12-15-17/h10-12,14-15,18-19H,2-9,13,16H2,1H3/t18-,19+/m1/s1.
What are the key properties of (2S,3R)-2-phenylsulfanyl-3-undecyloxirane?
(2S,3R)-2-phenylsulfanyl-3-undecyloxirane has a molecular weight of 306.51 g/mol, XLogP of 6.42, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-phenylsulfanyl-3-undecyloxirane is sourced from PubChem (CID 134919950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).