(2S,3R)-2-heptyl-3-[(4-methylphenyl)sulfonylmethyl]oxirane

C17H26O3S — CID 141278397

IUPAC(2S,3R)-2-heptyl-3-[(4-methylphenyl)sulfonylmethyl]oxirane
SMILESCCCCCCC[C@@H]1O[C@H]1CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H26O3S/c1-3-4-5-6-7-8-16-17(20-16)13-21(18,19)15-11-9-14(2)10-12-15/h9-12,16-17H,3-8,13H2,1-2H3/t16-,17-/m0/s1
InChIKeyWZMZZBLBIYMNPI-IRXDYDNUSA-N
MW310.46 g/mol
LogP3.90
Rot. Bonds9

About (2S,3R)-2-heptyl-3-[(4-methylphenyl)sulfonylmethyl]oxirane

(2S,3R)-2-heptyl-3-[(4-methylphenyl)sulfonylmethyl]oxirane (PubChem CID 141278397) has the molecular formula C17H26O3S and a molecular weight of 310.46 g/mol. Its IUPAC name is (2S,3R)-2-heptyl-3-[(4-methylphenyl)sulfonylmethyl]oxirane.

Molecular Properties

Compound Name(2S,3R)-2-heptyl-3-[(4-methylphenyl)sulfonylmethyl]oxirane
PubChem CID141278397
Molecular FormulaC17H26O3S
Molecular Weight310.46 g/mol
Exact Mass310.16
IUPAC Name(2S,3R)-2-heptyl-3-[(4-methylphenyl)sulfonylmethyl]oxirane
SMILESCCCCCCC[C@@H]1O[C@H]1CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H26O3S/c1-3-4-5-6-7-8-16-17(20-16)13-21(18,19)15-11-9-14(2)10-12-15/h9-12,16-17H,3-8,13H2,1-2H3/t16-,17-/m0/s1
InChIKeyWZMZZBLBIYMNPI-IRXDYDNUSA-N
XLogP3.90
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

(3-Hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methylsulfanium;4-methylbenzenesulfonate
CID 44304128
2-(2-Ethylphenyl)sulfonyloxirane
CID 71659902
2-(3-Methylphenyl)sulfonyloxirane
CID 71659903
Sulfonium, dimethyl((tetrahydro-2-furanyl)methyl)-, 4-methylbenzenesulfonate (1:1)
CID 3062268
Sulfonium, butylmethyl((tetrahydro-2-furanyl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062270
Sulfonium, dimethyl(3-(tetrahydro-2-furanyl)propyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062274
Sulfonium, dimethyl((tetrahydro-2H-pyran-2-yl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062276
Sulfonium, dimethyl(2-(tetrahydro-2H-pyran-2-yl)ethyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062278
Dimethyl-2-(tetrahydro-2-furanyl)ethylsulfonium
CID 24846345
2-(4-Methanesulfonylphenyl)oxirane
CID 16792009
2-Octoxyethylsulfonylbenzene
CID 44377556
1-Methyl-2-(2-propan-2-yloxyethylsulfonyl)benzene
CID 71981822

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-heptyl-3-[(4-methylphenyl)sulfonylmethyl]oxirane?
The IUPAC name of (2S,3R)-2-heptyl-3-[(4-methylphenyl)sulfonylmethyl]oxirane (CID 141278397) is (2S,3R)-2-heptyl-3-[(4-methylphenyl)sulfonylmethyl]oxirane.
What is the SMILES notation for (2S,3R)-2-heptyl-3-[(4-methylphenyl)sulfonylmethyl]oxirane?
The canonical SMILES for (2S,3R)-2-heptyl-3-[(4-methylphenyl)sulfonylmethyl]oxirane is CCCCCCC[C@@H]1O[C@H]1CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S,3R)-2-heptyl-3-[(4-methylphenyl)sulfonylmethyl]oxirane?
The InChIKey is WZMZZBLBIYMNPI-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H26O3S/c1-3-4-5-6-7-8-16-17(20-16)13-21(18,19)15-11-9-14(2)10-12-15/h9-12,16-17H,3-8,13H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of (2S,3R)-2-heptyl-3-[(4-methylphenyl)sulfonylmethyl]oxirane?
(2S,3R)-2-heptyl-3-[(4-methylphenyl)sulfonylmethyl]oxirane has a molecular weight of 310.46 g/mol, XLogP of 3.90, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-heptyl-3-[(4-methylphenyl)sulfonylmethyl]oxirane is sourced from PubChem (CID 141278397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).